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NCID-ZINC05011004

 MMsINC code: MMs02427582
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(NCCCC)C1CC2C(N(C1)C)CC1c3c2cccc3NC1
InChI:   InChI=1/C20H29N3O/c1-3-4-8-21-20(24)14-9-16-15-6-5-7-17-19(15)13(11-22-17)10-18(16)23(2)12-14/h5-7,13-14,16,18,22H,3-4,8-12H2,1-2H3,(H,21,24)/t13-,14+,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -2.72172  SlogP: 2.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515114  Sterimol/B1: 3.45049  Sterimol/B2: 3.98163  Sterimol/B3: 5.2289
  Sterimol/B4: 5.63922  Sterimol/L: 18.3299 
 
 Surface and Volume Properties
  Accessible surface: 608.807  Positive charged surface: 489.972  Negative charged surface: 118.835  Volume: 338.125
  Hydrophobic surface: 502.228  Hydrophilic surface: 106.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02427583
NCID-ZINC05011004