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ENAMINE-ZINC05270971

 MMsINC code: MMs01606677
Type: Neutral
Formula: C20H20N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C20H19N3O3/c1-13-7-8-22-11-16(21-18(22)9-13)20(25)26-12-19(24)23-14(2)10-15-5-3-4-6-17(15)23/h3-9,11,14H,10,12H2,1-2H3/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -3.8579  SlogP: 2.32437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170636  Sterimol/B1: 3.049  Sterimol/B2: 3.32816  Sterimol/B3: 3.64736
  Sterimol/B4: 6.82468  Sterimol/L: 18.5425 
 
 Surface and Volume Properties
  Accessible surface: 623.093  Positive charged surface: 420.669  Negative charged surface: 202.424  Volume: 337.25
  Hydrophobic surface: 460.624  Hydrophilic surface: 162.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01606678
ENAMINE-ZINC05270971