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ENAMINE-ZINC06579484

 MMsINC code: MMs01676452
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1CCN(CC1CN1C(=O)C2(NC1=O)CCOc1c2cccc1)Cc1ccccc1
InChI:   InChI=1/C23H25N3O4/c27-21-23(10-12-30-20-9-5-4-8-19(20)23)24-22(28)26(21)16-18-15-25(11-13-29-18)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,24,28)/t18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.16065  SlogP: 2.6951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793105  Sterimol/B1: 3.87344  Sterimol/B2: 4.09014  Sterimol/B3: 4.49807
  Sterimol/B4: 6.24918  Sterimol/L: 17.392 
 
 Surface and Volume Properties
  Accessible surface: 657.187  Positive charged surface: 444.011  Negative charged surface: 213.176  Volume: 384
  Hydrophobic surface: 558.159  Hydrophilic surface: 99.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01676453
ENAMINE-ZINC06579484