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PUBCHEM-ZINC05700314

 MMsINC code: MMs03352938
Type: Neutral
Formula: C21H23N3O
SMILES:   O=C(NCCc1ncccc1)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:   InChI=1/C21H23N3O/c1-14-5-7-19-17(12-14)18-13-15(6-8-20(18)24-19)21(25)23-11-9-16-4-2-3-10-22-16/h2-4,6,8,10,13-14,24H,5,7,9,11-12H2,1H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.14909  SlogP: 3.66011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175844  Sterimol/B1: 2.30804  Sterimol/B2: 2.9596  Sterimol/B3: 3.26197
  Sterimol/B4: 7.71802  Sterimol/L: 20.0582 
 
 Surface and Volume Properties
  Accessible surface: 622.507  Positive charged surface: 435.993  Negative charged surface: 181.715  Volume: 338.875
  Hydrophobic surface: 523.389  Hydrophilic surface: 99.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.