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NCID-ZINC01574053

 MMsINC code: MMs02233309
Type: Neutral
Formula: C30H42N6
SMILES:   n1c2c(ccc3c2ccc2c3nc(cc2NCCN(CC)CC)C)c(NCCN(CC)CC)cc1C
InChI:   InChI=1/C30H42N6/c1-7-35(8-2)17-15-31-27-19-21(5)33-29-23-12-14-26-28(32-16-18-36(9-3)10-4)20-22(6)34-30(26)24(23)11-13-25(27)29/h11-14,19-20H,7-10,15-18H2,1-6H3,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.708 g/mol  logS: -5.76416  SlogP: 6.06044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191208  Sterimol/B1: 2.09427  Sterimol/B2: 4.59654  Sterimol/B3: 5.37199
  Sterimol/B4: 8.20422  Sterimol/L: 25.2616 
 
 Surface and Volume Properties
  Accessible surface: 895.465  Positive charged surface: 643.574  Negative charged surface: 232.973  Volume: 524
  Hydrophobic surface: 763.057  Hydrophilic surface: 132.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02233311
NCID-ZINC01574053


MMs02233310
NCID-ZINC01574053