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PUBCHEM-ZINC06385190

 MMsINC code: MMs03699423
Type: Neutral
Formula: C18H21N5O2
SMILES:   OC1CCN(C1)c1nc2N(c3ncccc3C(=O)Nc2c(c1)C)CC
InChI:   InChI=1/C18H21N5O2/c1-3-23-16-13(5-4-7-19-16)18(25)21-15-11(2)9-14(20-17(15)23)22-8-6-12(24)10-22/h4-5,7,9,12,24H,3,6,8,10H2,1-2H3,(H,21,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -2.4413  SlogP: 2.07972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170788  Sterimol/B1: 2.35037  Sterimol/B2: 3.72605  Sterimol/B3: 7.0134
  Sterimol/B4: 7.09275  Sterimol/L: 14.463 
 
 Surface and Volume Properties
  Accessible surface: 575.272  Positive charged surface: 411.955  Negative charged surface: 163.317  Volume: 322.125
  Hydrophobic surface: 411.543  Hydrophilic surface: 163.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.