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ENAMINE-ZINC04942355

 MMsINC code: MMs01567938
Type: Neutral
Formula: C21H23N3O
SMILES:   O1C(CN(CC1C)c1nc(c2cc(ccc2n1)C)-c1ccccc1)C
InChI:   InChI=1/C21H23N3O/c1-14-9-10-19-18(11-14)20(17-7-5-4-6-8-17)23-21(22-19)24-12-15(2)25-16(3)13-24/h4-11,15-16H,12-13H2,1-3H3/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -6.47857  SlogP: 4.21882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047064  Sterimol/B1: 2.98064  Sterimol/B2: 3.09891  Sterimol/B3: 3.49405
  Sterimol/B4: 9.01379  Sterimol/L: 14.9068 
 
 Surface and Volume Properties
  Accessible surface: 609.126  Positive charged surface: 402.013  Negative charged surface: 200.155  Volume: 337.75
  Hydrophobic surface: 525.094  Hydrophilic surface: 84.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.