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ENAMINE-ZINC03328589

 MMsINC code: MMs01375147
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1ccc(cc1)CNC(C(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C21H28N2O2/c1-16(9-10-18-7-5-4-6-8-18)23-21(24)17(2)22-15-19-11-13-20(25-3)14-12-19/h4-8,11-14,16-17,22H,9-10,15H2,1-3H3,(H,23,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.03389  SlogP: 3.57717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404834  Sterimol/B1: 2.24628  Sterimol/B2: 2.76899  Sterimol/B3: 4.54802
  Sterimol/B4: 7.23779  Sterimol/L: 21.9183 
 
 Surface and Volume Properties
  Accessible surface: 678.273  Positive charged surface: 447.516  Negative charged surface: 230.757  Volume: 361.375
  Hydrophobic surface: 580.658  Hydrophilic surface: 97.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01375148
ENAMINE-ZINC03328589