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IBS-ZINC04785717

 MMsINC code: MMs01893180
Type: Neutral
Formula: C27H38N2O2
SMILES:   O(C)c1ccc(cc1)CN(C(=O)CC)CCC1(CC(N(CC1C)C)C)c1ccccc1
InChI:   InChI=1/C27H38N2O2/c1-6-26(30)29(20-23-12-14-25(31-5)15-13-23)17-16-27(24-10-8-7-9-11-24)18-22(3)28(4)19-21(27)2/h7-15,21-22H,6,16-20H2,1-5H3/t21-,22-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -4.44404  SlogP: 5.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12789  Sterimol/B1: 2.18438  Sterimol/B2: 3.407  Sterimol/B3: 5.00845
  Sterimol/B4: 11.8961  Sterimol/L: 17.4292 
 
 Surface and Volume Properties
  Accessible surface: 710.253  Positive charged surface: 517.467  Negative charged surface: 192.786  Volume: 449.75
  Hydrophobic surface: 614.449  Hydrophilic surface: 95.804
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01893181
IBS-ZINC04785717