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NCID-ZINC05179276

 MMsINC code: MMs02445687
Type: Neutral
Formula: C30H40N6O4
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCCN1CCCCC1)C)C(C(=O)NCCN1CCCCC1)=C(
N)C(=O)C=2C
InChI:   InChI=1/C30H40N6O4/c1-19-9-10-21(29(38)32-11-17-35-13-5-3-6-14-35)24-27(19)40-28-20(2)26(37)23(31)22(25(28)34-24)30(39)33-12-18-36-15-7-4-8-16-36/h9-10H,3-8,11-18,31H2,1-2H3,(H,32,38)(H,33,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.688 g/mol  logS: -5.48403  SlogP: 2.34722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505467  Sterimol/B1: 2.7295  Sterimol/B2: 2.86118  Sterimol/B3: 4.97232
  Sterimol/B4: 12.6728  Sterimol/L: 19.3325 
 
 Surface and Volume Properties
  Accessible surface: 910.72  Positive charged surface: 703.925  Negative charged surface: 206.795  Volume: 533.5
  Hydrophobic surface: 751.164  Hydrophilic surface: 159.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02445688
NCID-ZINC05179276