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IBS-ZINC02115072

 MMsINC code: MMs01788516
Type: Neutral
Formula: C27H32N4O
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C27H32N4O/c1-21-9-10-25-23(18-21)24-19-31(13-11-26(24)28-25)27(32)20-30-16-14-29(15-17-30)12-5-8-22-6-3-2-4-7-22/h2-10,18,28H,11-17,19-20H2,1H3/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.58 g/mol  logS: -4.74397  SlogP: 3.95839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404794  Sterimol/B1: 2.04965  Sterimol/B2: 3.21454  Sterimol/B3: 4.98616
  Sterimol/B4: 9.3116  Sterimol/L: 21.8682 
 
 Surface and Volume Properties
  Accessible surface: 771.515  Positive charged surface: 544.889  Negative charged surface: 220.998  Volume: 442.25
  Hydrophobic surface: 694.502  Hydrophilic surface: 77.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01788517
IBS-ZINC02115072