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PUBCHEM-ZINC02791265

 MMsINC code: MMs02927547
Type: Neutral
Formula: C18H21N3O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)NC1CC2N(C(C1)CC2)C
InChI:   InChI=1/C18H21N3O2/c1-21-14-7-8-15(21)10-13(9-14)19-18(22)16-11-17(23-20-16)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,22)/t13-,14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.72811  SlogP: 2.6966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327503  Sterimol/B1: 2.61808  Sterimol/B2: 3.28626  Sterimol/B3: 4.31525
  Sterimol/B4: 4.42491  Sterimol/L: 18.8876 
 
 Surface and Volume Properties
  Accessible surface: 563.437  Positive charged surface: 372.575  Negative charged surface: 190.862  Volume: 305.375
  Hydrophobic surface: 487.211  Hydrophilic surface: 76.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02927548
PUBCHEM-ZINC02791265