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CHEMDIV-ZINC02941112

 MMsINC code: MMs00895517
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC1CCCCC1C)CCc1ccc(cc1)C
InChI:   InChI=1/C21H30N2O2/c1-15-7-9-17(10-8-15)11-12-23-14-18(13-20(23)24)21(25)22-19-6-4-3-5-16(19)2/h7-10,16,18-19H,3-6,11-14H2,1-2H3,(H,22,25)/t16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -3.59313  SlogP: 3.08089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308189  Sterimol/B1: 3.15077  Sterimol/B2: 3.69102  Sterimol/B3: 4.07607
  Sterimol/B4: 5.46257  Sterimol/L: 20.6977 
 
 Surface and Volume Properties
  Accessible surface: 655.823  Positive charged surface: 454.86  Negative charged surface: 200.962  Volume: 359.75
  Hydrophobic surface: 566.813  Hydrophilic surface: 89.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.