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CHEMDIV-ZINC04909858

 MMsINC code: MMs00964127
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C24H27N3O2/c1-16-7-3-5-9-21(16)27-24(28)20-15-23(26-22-10-6-4-8-19(20)22)25-17-11-13-18(29-2)14-12-17/h4,6,8,10-16,21H,3,5,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.77442  SlogP: 5.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470384  Sterimol/B1: 2.12541  Sterimol/B2: 3.1315  Sterimol/B3: 5.76866
  Sterimol/B4: 8.5773  Sterimol/L: 20.3398 
 
 Surface and Volume Properties
  Accessible surface: 689.964  Positive charged surface: 472.17  Negative charged surface: 212.052  Volume: 389.625
  Hydrophobic surface: 600.312  Hydrophilic surface: 89.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.