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NCID-ZINC05733569

 MMsINC code: MMs02492147
Type: Tautomer
Formula: C20H27N3
SMILES:   [nH]1c2C3N(CCc2c2c1cccc2)C(N1C3CCCC1)C(C)C
InChI:   InChI=1/C20H27N3/c1-13(2)20-22-11-6-5-9-17(22)19-18-15(10-12-23(19)20)14-7-3-4-8-16(14)21-18/h3-4,7-8,13,17,19-21H,5-6,9-12H2,1-2H3/t17-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.29538  SlogP: 4.01277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656425  Sterimol/B1: 3.15444  Sterimol/B2: 3.30459  Sterimol/B3: 3.91036
  Sterimol/B4: 6.75192  Sterimol/L: 14.6316 
 
 Surface and Volume Properties
  Accessible surface: 531.652  Positive charged surface: 371.944  Negative charged surface: 153.863  Volume: 320.125
  Hydrophobic surface: 475.391  Hydrophilic surface: 56.261
 
 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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Parent related molecule:


MMs02492146
NCID-ZINC05733569