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PUBCHEM-ZINC03761898

 MMsINC code: MMs03073762
Type: Neutral
Formula: C22H29N3O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ccc(N(C)C)cc1)c1ncc(cc1)CC
InChI:   InChI=1/C22H29N3O2/c1-4-16-5-10-20(23-15-16)21(17-6-8-19(9-7-17)24(2)3)25-13-11-18(12-14-25)22(26)27/h5-10,15,18,21H,4,11-14H2,1-3H3,(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -2.82681  SlogP: 3.69147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164315  Sterimol/B1: 2.47239  Sterimol/B2: 2.61869  Sterimol/B3: 5.3801
  Sterimol/B4: 13.2788  Sterimol/L: 14.907 
 
 Surface and Volume Properties
  Accessible surface: 663.173  Positive charged surface: 503.998  Negative charged surface: 159.176  Volume: 379.625
  Hydrophobic surface: 546.711  Hydrophilic surface: 116.462
 
 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.