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FDA-ZINC00056545

 MMsINC code: MMs01725048
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(C(=O)NC)c1cc2c(N(C3N(CCC23C)C)C)cc1
InChI:   InChI=1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.8891  SlogP: 1.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105824  Sterimol/B1: 2.14902  Sterimol/B2: 2.49976  Sterimol/B3: 5.178
  Sterimol/B4: 6.92156  Sterimol/L: 15.6157 
 
 Surface and Volume Properties
  Accessible surface: 505.516  Positive charged surface: 410.973  Negative charged surface: 94.5429  Volume: 274.5
  Hydrophobic surface: 418.115  Hydrophilic surface: 87.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.