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CHEMDIV-ZINC06818800

 MMsINC code: MMs01042310
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(C)c1ccc(cc1)CN1C(CCC1=O)(C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C21H30N2O3/c1-15-4-8-17(9-5-15)22-20(25)21(2)13-12-19(24)23(21)14-16-6-10-18(26-3)11-7-16/h6-7,10-11,15,17H,4-5,8-9,12-14H2,1-3H3,(H,22,25)/t15-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.19407  SlogP: 3.5376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876799  Sterimol/B1: 2.79758  Sterimol/B2: 3.6361  Sterimol/B3: 5.02919
  Sterimol/B4: 6.44043  Sterimol/L: 19.5476 
 
 Surface and Volume Properties
  Accessible surface: 625.109  Positive charged surface: 450.689  Negative charged surface: 174.42  Volume: 365.875
  Hydrophobic surface: 528.839  Hydrophilic surface: 96.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.