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CHEMDIV-ZINC06769811

 MMsINC code: MMs01018681
Type: Neutral
Formula: C18H23N3O3
SMILES:   O(C)c1ccc(-n2ncc(C(OCC)=O)c2C2CCNCC2)cc1
InChI:   InChI=1/C18H23N3O3/c1-3-24-18(22)16-12-20-21(14-4-6-15(23-2)7-5-14)17(16)13-8-10-19-11-9-13/h4-7,12-13,19H,3,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.67994  SlogP: 2.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694834  Sterimol/B1: 3.07026  Sterimol/B2: 3.44854  Sterimol/B3: 4.30883
  Sterimol/B4: 7.26416  Sterimol/L: 18.0335 
 
 Surface and Volume Properties
  Accessible surface: 591.377  Positive charged surface: 454.483  Negative charged surface: 136.894  Volume: 320.625
  Hydrophobic surface: 496.86  Hydrophilic surface: 94.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01018682
CHEMDIV-ZINC06769811