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IBS-ZINC02212492

 MMsINC code: MMs01804445
Type: Neutral
Formula: C19H24N4O
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)C(C)(C)C)-c1ccccc1)C
InChI:   InChI=1/C19H24N4O/c1-19(2,3)16-12-17(20-10-11-24-4)23-18(22-16)15(13-21-23)14-8-6-5-7-9-14/h5-9,12-13,20H,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.428 g/mol  logS: -4.20663  SlogP: 3.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611853  Sterimol/B1: 3.08623  Sterimol/B2: 3.50566  Sterimol/B3: 3.71133
  Sterimol/B4: 8.60139  Sterimol/L: 17.4625 
 
 Surface and Volume Properties
  Accessible surface: 618.435  Positive charged surface: 446.529  Negative charged surface: 171.906  Volume: 335.375
  Hydrophobic surface: 522.128  Hydrophilic surface: 96.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.