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CHEMDIV-ZINC03625767

 MMsINC code: MMs00911839
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CCOC12CCN(CC2)C(C(=O)NC1CCCCC1)c1ccccc1
InChI:   InChI=1/C21H30N2O3/c24-20(22-18-9-5-2-6-10-18)19(17-7-3-1-4-8-17)23-13-11-21(12-14-23)25-15-16-26-21/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.9425  SlogP: 3.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872296  Sterimol/B1: 2.55227  Sterimol/B2: 3.5407  Sterimol/B3: 3.90385
  Sterimol/B4: 9.45269  Sterimol/L: 17.1568 
 
 Surface and Volume Properties
  Accessible surface: 639.732  Positive charged surface: 492.339  Negative charged surface: 147.393  Volume: 364.25
  Hydrophobic surface: 602.314  Hydrophilic surface: 37.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00911840
CHEMDIV-ZINC03625767