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OTAVA-ZINC05610231

 MMsINC code: MMs02604793
Type: Neutral
Formula: C18H24N4O3
SMILES:   OC(=O)c1cnc2c(cc(N(C)C)cc2)c1N1CCN(CC1)CCO
InChI:   InChI=1/C18H24N4O3/c1-20(2)13-3-4-16-14(11-13)17(15(12-19-16)18(24)25)22-7-5-21(6-8-22)9-10-23/h3-4,11-12,23H,5-10H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -1.64183  SlogP: 1.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102392  Sterimol/B1: 2.34776  Sterimol/B2: 3.50923  Sterimol/B3: 3.83641
  Sterimol/B4: 11.4526  Sterimol/L: 13.8213 
 
 Surface and Volume Properties
  Accessible surface: 566.503  Positive charged surface: 474.183  Negative charged surface: 88.8351  Volume: 330.75
  Hydrophobic surface: 413.449  Hydrophilic surface: 153.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.