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IBS-ZINC02218022

 MMsINC code: MMs01806224
Type: Neutral
Formula: C21H26N4O
SMILES:   O1CCCC1CNC=1n2nc(C)c(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H26N4O/c1-14(2)18-12-19(22-13-17-10-7-11-26-17)25-21(23-18)20(15(3)24-25)16-8-5-4-6-9-16/h4-6,8-9,12,14,17,22H,7,10-11,13H2,1-3H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=117.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -4.87063  SlogP: 4.16762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536845  Sterimol/B1: 2.20751  Sterimol/B2: 3.27386  Sterimol/B3: 3.72455
  Sterimol/B4: 10.28  Sterimol/L: 18.4114 
 
 Surface and Volume Properties
  Accessible surface: 651.452  Positive charged surface: 459.213  Negative charged surface: 192.239  Volume: 360.75
  Hydrophobic surface: 570.488  Hydrophilic surface: 80.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.