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NIH-ZINC06576874

 MMsINC code: MMs02541100
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H27N3O/c1-14-4-6-17(7-5-14)18-9-20-19(21(26)10-18)11-23-22(24-20)25-12-15(2)8-16(3)13-25/h4-7,11,15-16,18H,8-10,12-13H2,1-3H3/t15-,16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=90.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.67605  SlogP: 4.17999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06165  Sterimol/B1: 3.20953  Sterimol/B2: 3.36681  Sterimol/B3: 4.43529
  Sterimol/B4: 7.65734  Sterimol/L: 18.1364 
 
 Surface and Volume Properties
  Accessible surface: 633.008  Positive charged surface: 451.761  Negative charged surface: 181.247  Volume: 358.5
  Hydrophobic surface: 531.075  Hydrophilic surface: 101.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.