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CHEMDIV-ZINC03648936

 MMsINC code: MMs00913893
Type: Neutral
Formula: C27H35N3O
SMILES:   OC(CN1CCN(CC1)Cc1ccccc1)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C27H35N3O/c1-21-11-12-27-25(17-21)24-9-5-6-10-26(24)30(27)20-23(31)19-29-15-13-28(14-16-29)18-22-7-3-2-4-8-22/h2-4,7-8,11-12,17,23,31H,5-6,9-10,13-16,18-20H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -4.6415  SlogP: 4.53996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445437  Sterimol/B1: 2.38079  Sterimol/B2: 3.33005  Sterimol/B3: 4.28689
  Sterimol/B4: 10.1911  Sterimol/L: 19.9941 
 
 Surface and Volume Properties
  Accessible surface: 745.112  Positive charged surface: 542.487  Negative charged surface: 196.486  Volume: 439
  Hydrophobic surface: 708.29  Hydrophilic surface: 36.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00913894
CHEMDIV-ZINC03648936