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IBS-ZINC02222037

 MMsINC code: MMs01807395
Type: Neutral
Formula: C20H27N3O3
SMILES:   O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CCN1CC(CCC1)C)CC
InChI:   InChI=1/C20H27N3O3/c1-3-26-20(25)19-18(15-8-4-5-9-16(15)21-19)22-17(24)10-12-23-11-6-7-14(2)13-23/h4-5,8-9,14,21H,3,6-7,10-13H2,1-2H3,(H,22,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.47446  SlogP: 3.4051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418515  Sterimol/B1: 2.56001  Sterimol/B2: 3.65038  Sterimol/B3: 4.35727
  Sterimol/B4: 10.58  Sterimol/L: 18.4723 
 
 Surface and Volume Properties
  Accessible surface: 665.435  Positive charged surface: 484.462  Negative charged surface: 175.876  Volume: 354.25
  Hydrophobic surface: 532.343  Hydrophilic surface: 133.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01807396
IBS-ZINC02222037