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IBS-ZINC02239119

 MMsINC code: MMs01812719
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C)N1CCc2c(C1)cccc2
InChI:   InChI=1/C21H22N4O2/c1-14-6-8-17(9-7-14)22-20(27)18-12-19(26)24-21(23-18)25-11-10-15-4-2-3-5-16(15)13-25/h2-9,18H,10-13H2,1H3,(H,22,27)(H,23,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.4333  SlogP: 2.50269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465137  Sterimol/B1: 3.02994  Sterimol/B2: 3.91918  Sterimol/B3: 4.14406
  Sterimol/B4: 8.28008  Sterimol/L: 18.3212 
 
 Surface and Volume Properties
  Accessible surface: 644.567  Positive charged surface: 403.761  Negative charged surface: 240.806  Volume: 349.625
  Hydrophobic surface: 521.07  Hydrophilic surface: 123.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.