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PUBCHEM-ZINC05942251

 MMsINC code: MMs03454544
Type: Neutral
Formula: C21H23N3O
SMILES:   O=C(NCCCn1ccnc1)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23N3O/c25-21(23-12-7-14-24-15-13-22-17-24)16-20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13,15,17,20H,7,12,14,16H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -3.6112  SlogP: 3.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824198  Sterimol/B1: 2.097  Sterimol/B2: 3.46663  Sterimol/B3: 4.33188
  Sterimol/B4: 8.82906  Sterimol/L: 18.2138 
 
 Surface and Volume Properties
  Accessible surface: 641.737  Positive charged surface: 439.327  Negative charged surface: 202.411  Volume: 344.5
  Hydrophobic surface: 571.005  Hydrophilic surface: 70.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.