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PUBCHEM-ZINC06070378

 MMsINC code: MMs03523247
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NCCN(C)C)c1cc(cc2c1nc1c(cccc1)c2N)C
InChI:   InChI=1/C19H22N4O/c1-12-10-14-17(20)13-6-4-5-7-16(13)22-18(14)15(11-12)19(24)21-8-9-23(2)3/h4-7,10-11H,8-9H2,1-3H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.05892  SlogP: 2.57002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165105  Sterimol/B1: 2.02088  Sterimol/B2: 3.1104  Sterimol/B3: 3.12853
  Sterimol/B4: 10.455  Sterimol/L: 17.4732 
 
 Surface and Volume Properties
  Accessible surface: 599.228  Positive charged surface: 423.732  Negative charged surface: 164.593  Volume: 322.625
  Hydrophobic surface: 496.335  Hydrophilic surface: 102.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03523248
PUBCHEM-ZINC06070378