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CHEMDIV-ZINC06894772

 MMsINC code: MMs01056639
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C1N(c2c(cccc2)C12N1C(CC2C(=O)NC(CC)C)CCC1)C
InChI:   InChI=1/C20H27N3O2/c1-4-13(2)21-18(24)16-12-14-8-7-11-23(14)20(16)15-9-5-6-10-17(15)22(3)19(20)25/h5-6,9-10,13-14,16H,4,7-8,11-12H2,1-3H3,(H,21,24)/t13-,14-,16+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.1895  SlogP: 2.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183894  Sterimol/B1: 4.23495  Sterimol/B2: 4.31701  Sterimol/B3: 5.13467
  Sterimol/B4: 5.90116  Sterimol/L: 13.6307 
 
 Surface and Volume Properties
  Accessible surface: 549.212  Positive charged surface: 411.273  Negative charged surface: 137.938  Volume: 341.375
  Hydrophobic surface: 476.683  Hydrophilic surface: 72.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01056640
CHEMDIV-ZINC06894772