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COMGENEX-ZINC06688748

 MMsINC code: MMs01183760
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1CCCC1C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]ccn1
InChI:   InChI=1/C22H23N3O2/c26-22(20-7-4-14-27-20)25(16-21-23-12-13-24-21)15-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-13,20H,4,7,14-16H2,(H,23,24)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=103.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.75036  SlogP: 4.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113973  Sterimol/B1: 3.53339  Sterimol/B2: 3.70128  Sterimol/B3: 5.51385
  Sterimol/B4: 5.71311  Sterimol/L: 17.7539 
 
 Surface and Volume Properties
  Accessible surface: 603.27  Positive charged surface: 400.186  Negative charged surface: 193.893  Volume: 360.125
  Hydrophobic surface: 518.979  Hydrophilic surface: 84.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.