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PUBCHEM-ZINC05954494

 MMsINC code: MMs03458476
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C(=O)C12C3N(CCc4c1[nH]c1c4cccc1)C(C(C2)CC3CC)CCO)C
InChI:   InChI=1/C23H30N2O3/c1-3-14-12-15-13-23(22(27)28-2)20-17(16-6-4-5-7-18(16)24-20)8-10-25(21(14)23)19(15)9-11-26/h4-7,14-15,19,21,24,26H,3,8-13H2,1-2H3/t14-,15+,19+,21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.79732  SlogP: 3.00617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140011  Sterimol/B1: 2.88202  Sterimol/B2: 4.68093  Sterimol/B3: 5.05118
  Sterimol/B4: 8.24717  Sterimol/L: 15.3821 
 
 Surface and Volume Properties
  Accessible surface: 607.79  Positive charged surface: 435.938  Negative charged surface: 167.109  Volume: 376.375
  Hydrophobic surface: 501.933  Hydrophilic surface: 105.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03458477
PUBCHEM-ZINC05954494