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ANALYTICONDISCOVERY-ZINC04270901

 MMsINC code: MMs00035198
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N2C(CN(CC2)C(=O)C2CCCCC2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C21H27N3O3/c25-19-18-14-23(20(26)16-9-5-2-6-10-16)11-12-24(18)21(27)17(22-19)13-15-7-3-1-4-8-15/h1,3-4,7-8,16-18H,2,5-6,9-14H2,(H,22,25)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.87784  SlogP: 1.34717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521665  Sterimol/B1: 3.25281  Sterimol/B2: 3.87963  Sterimol/B3: 3.94607
  Sterimol/B4: 5.11538  Sterimol/L: 19.3836 
 
 Surface and Volume Properties
  Accessible surface: 621.736  Positive charged surface: 429.101  Negative charged surface: 192.635  Volume: 358.625
  Hydrophobic surface: 512.357  Hydrophilic surface: 109.379
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.