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NCID-ZINC05618532

 MMsINC code: MMs02480906
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1NC(=O)NC12C1CCCC2C(NC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3O2/c26-20-22(25-21(27)24-20)16-12-7-13-17(22)19(15-10-5-2-6-11-15)23-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-19,23H,7,12-13H2,(H2,24,25,26,27)/t16-,17+,18+,19-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.81232  SlogP: 3.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256413  Sterimol/B1: 2.40502  Sterimol/B2: 3.73977  Sterimol/B3: 4.64403
  Sterimol/B4: 9.60388  Sterimol/L: 14.0256 
 
 Surface and Volume Properties
  Accessible surface: 565.404  Positive charged surface: 329.685  Negative charged surface: 235.72  Volume: 339.75
  Hydrophobic surface: 425.169  Hydrophilic surface: 140.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.