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PHARMEK-ZINC04329481

 MMsINC code: MMs02624716
Type: Neutral
Formula: C27H41N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)CN(CC)CC
InChI:   InChI=1/C27H41N3O/c1-3-28(4-2)18-22(31)19-29-15-16-30-25-14-13-21(20-9-6-5-7-10-20)17-24(25)23-11-8-12-26(29)27(23)30/h13-14,17,20,22,26,31H,3-12,15-16,18-19H2,1-2H3/t22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.645 g/mol  logS: -5.62716  SlogP: 5.44657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338017  Sterimol/B1: 2.74477  Sterimol/B2: 4.84651  Sterimol/B3: 5.21348
  Sterimol/B4: 6.38163  Sterimol/L: 22.1924 
 
 Surface and Volume Properties
  Accessible surface: 759.656  Positive charged surface: 594.256  Negative charged surface: 159.864  Volume: 451.75
  Hydrophobic surface: 680.038  Hydrophilic surface: 79.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02624717
PHARMEK-ZINC04329481