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IFLAB-ZINC04031862

 MMsINC code: MMs02007640
Type: Neutral
Formula: C23H32N2O3
SMILES:   O(CCNC(=O)C(NC(=O)c1ccc(cc1)C)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C23H32N2O3/c1-15-3-5-19(6-4-15)21(26)25-20(22(27)24-7-8-28-2)23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,16-18,20H,7-14H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,18-,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -6.03786  SlogP: 3.07242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101267  Sterimol/B1: 3.81553  Sterimol/B2: 4.0316  Sterimol/B3: 4.37171
  Sterimol/B4: 7.50238  Sterimol/L: 18.273 
 
 Surface and Volume Properties
  Accessible surface: 662.384  Positive charged surface: 502.79  Negative charged surface: 159.594  Volume: 388
  Hydrophobic surface: 603.917  Hydrophilic surface: 58.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.