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NCID-ZINC01861200

 MMsINC code: MMs02373743
Type: Neutral
Formula: C24H28N6O2
SMILES:   O=C(Nc1cc2cc([nH]c2cc1)C(=O)NCCN(CC)CC)c1[nH]c2c(c1)cc(N)cc2
InChI:   InChI=1/C24H28N6O2/c1-3-30(4-2)10-9-26-23(31)21-14-16-12-18(6-8-20(16)28-21)27-24(32)22-13-15-11-17(25)5-7-19(15)29-22/h5-8,11-14,28-29H,3-4,9-10,25H2,1-2H3,(H,26,31)(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.528 g/mol  logS: -4.65983  SlogP: 3.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159559  Sterimol/B1: 2.16013  Sterimol/B2: 2.71387  Sterimol/B3: 5.2362
  Sterimol/B4: 5.64439  Sterimol/L: 26.1624 
 
 Surface and Volume Properties
  Accessible surface: 781.151  Positive charged surface: 494.913  Negative charged surface: 274.784  Volume: 421.875
  Hydrophobic surface: 537.027  Hydrophilic surface: 244.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02373744
NCID-ZINC01861200