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ENAMINE-ZINC04007910

 MMsINC code: MMs01530535
Type: Neutral
Formula: C21H24N2O2
SMILES:   O1CCCC1C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C
InChI:   InChI=1/C21H24N2O2/c1-15-14-18(22-16-8-3-2-4-9-16)17-10-5-6-11-19(17)23(15)21(24)20-12-7-13-25-20/h2-6,8-11,15,18,20,22H,7,12-14H2,1H3/t15-,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.41818  SlogP: 4.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956313  Sterimol/B1: 2.32364  Sterimol/B2: 3.4344  Sterimol/B3: 4.27783
  Sterimol/B4: 8.68977  Sterimol/L: 16.4641 
 
 Surface and Volume Properties
  Accessible surface: 572.198  Positive charged surface: 376.147  Negative charged surface: 196.051  Volume: 332.25
  Hydrophobic surface: 511.533  Hydrophilic surface: 60.665
 
 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.