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COMGENEX-ZINC06704306

 MMsINC code: MMs01189015
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(NCCN1CCCCC1)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C27H35N3O/c1-3-30-20-25(23-9-5-6-10-26(23)30)24(22-13-11-21(2)12-14-22)19-27(31)28-15-18-29-16-7-4-8-17-29/h5-6,9-14,20,24H,3-4,7-8,15-19H2,1-2H3,(H,28,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -4.75394  SlogP: 5.36012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101763  Sterimol/B1: 2.33758  Sterimol/B2: 2.35729  Sterimol/B3: 8.30165
  Sterimol/B4: 9.92907  Sterimol/L: 19.5193 
 
 Surface and Volume Properties
  Accessible surface: 781.493  Positive charged surface: 561.187  Negative charged surface: 215.195  Volume: 446.125
  Hydrophobic surface: 719.131  Hydrophilic surface: 62.362
 
 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


MMs01189016
COMGENEX-ZINC06704306