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COMGENEX-ZINC06695616

 MMsINC code: MMs01187259
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(Nc1cc(CN(C(=O)c2cc(ccc2)C)CCC)c(N(C)C)cc1)C1CCCC1
InChI:   InChI=1/C26H35N3O2/c1-5-15-29(26(31)21-12-8-9-19(2)16-21)18-22-17-23(13-14-24(22)28(3)4)27-25(30)20-10-6-7-11-20/h8-9,12-14,16-17,20H,5-7,10-11,15,18H2,1-4H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -5.66462  SlogP: 5.50852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134218  Sterimol/B1: 2.02592  Sterimol/B2: 2.71629  Sterimol/B3: 6.94108
  Sterimol/B4: 10.1566  Sterimol/L: 17.8074 
 
 Surface and Volume Properties
  Accessible surface: 720.806  Positive charged surface: 524.483  Negative charged surface: 196.322  Volume: 438.375
  Hydrophobic surface: 643.628  Hydrophilic surface: 77.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.