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NANOSIN-ZINC03897596

 MMsINC code: MMs02203393
Type: Neutral
Formula: C21H28N2O2
SMILES:   O=C(NC(C(=O)NC)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O2/c1-13-3-5-17(6-4-13)19(24)23-18(20(25)22-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,18H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t14-,15+,16-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -5.89522  SlogP: 3.05582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103042  Sterimol/B1: 3.46958  Sterimol/B2: 3.94327  Sterimol/B3: 4.34989
  Sterimol/B4: 7.48563  Sterimol/L: 15.8042 
 
 Surface and Volume Properties
  Accessible surface: 592.514  Positive charged surface: 422.083  Negative charged surface: 170.431  Volume: 342.75
  Hydrophobic surface: 530.222  Hydrophilic surface: 62.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.