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COMGENEX-ZINC06722023

 MMsINC code: MMs01192687
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(Nc1cc(CN(C(=O)c2cc(ccc2)C)C(CC)C)c(N(C)C)cc1)C1CCCC1
InChI:   InChI=1/C27H37N3O2/c1-6-20(3)30(27(32)22-13-9-10-19(2)16-22)18-23-17-24(14-15-25(23)29(4)5)28-26(31)21-11-7-8-12-21/h9-10,13-17,20-21H,6-8,11-12,18H2,1-5H3,(H,28,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=325.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -5.99183  SlogP: 5.89702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230875  Sterimol/B1: 2.14102  Sterimol/B2: 3.08907  Sterimol/B3: 7.71088
  Sterimol/B4: 9.64864  Sterimol/L: 16.8957 
 
 Surface and Volume Properties
  Accessible surface: 710.982  Positive charged surface: 507.988  Negative charged surface: 202.995  Volume: 447.75
  Hydrophobic surface: 614.964  Hydrophilic surface: 96.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.