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ASINEX-ZINC02239330

 MMsINC code: MMs00266143
Type: Neutral
Formula: C19H24N6O3
SMILES:   O(C)c1ccc(cc1)CCn1c2c(nc1N1CCNCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H24N6O3/c1-23-16-15(17(26)22-19(23)27)25(18(21-16)24-11-8-20-9-12-24)10-7-13-3-5-14(28-2)6-4-13/h3-6,20H,7-12H2,1-2H3,(H,22,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.44 g/mol  logS: -3.119  SlogP: 1.10997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575452  Sterimol/B1: 3.2339  Sterimol/B2: 4.02368  Sterimol/B3: 4.74779
  Sterimol/B4: 8.21392  Sterimol/L: 17.8241 
 
 Surface and Volume Properties
  Accessible surface: 631.346  Positive charged surface: 489.283  Negative charged surface: 142.063  Volume: 358.875
  Hydrophobic surface: 455.784  Hydrophilic surface: 175.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00266144
ASINEX-ZINC02239330