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COMGENEX-ZINC06690548

 MMsINC code: MMs01185978
Type: Neutral
Formula: C22H31N3O2
SMILES:   O1CCCC1CN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)C(C)C
InChI:   InChI=1/C22H31N3O2/c1-16(2)22(26)25(14-20-6-5-11-27-20)15-21-23-9-10-24(21)13-19-12-17(3)7-8-18(19)4/h7-10,12,16,20H,5-6,11,13-15H2,1-4H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=94.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -3.57673  SlogP: 4.24464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300548  Sterimol/B1: 2.36389  Sterimol/B2: 2.43807  Sterimol/B3: 7.90525
  Sterimol/B4: 9.64275  Sterimol/L: 14.2704 
 
 Surface and Volume Properties
  Accessible surface: 618.844  Positive charged surface: 439.702  Negative charged surface: 179.141  Volume: 386.875
  Hydrophobic surface: 550.037  Hydrophilic surface: 68.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.