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OTAVA-ZINC01774326

 MMsINC code: MMs02561865
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(C)c1ccc(\N=C\C=2C(=O)N3C(=NC=2NCCO)C(=CC=C3)C)cc1
InChI:   InChI=1/C19H20N4O3/c1-13-4-3-10-23-18(13)22-17(20-9-11-24)16(19(23)25)12-21-14-5-7-15(26-2)8-6-14/h3-8,10,12,20,24H,9,11H2,1-2H3/b21-12+

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Potential Energy
Epot(MMFF94)=85.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.4351  SlogP: 1.9053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255037  Sterimol/B1: 2.94733  Sterimol/B2: 3.17503  Sterimol/B3: 6.06201
  Sterimol/B4: 6.29726  Sterimol/L: 18.3022 
 
 Surface and Volume Properties
  Accessible surface: 627.717  Positive charged surface: 433.333  Negative charged surface: 194.384  Volume: 336.625
  Hydrophobic surface: 494.231  Hydrophilic surface: 133.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.