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PUBCHEM-ZINC01652490

 MMsINC code: MMs02817838
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O1CC[NH+](CC1)CCn1c2-c3cc(OC)ccc3CCc2c2cc(OC)ccc12
InChI:   InChI=1/C24H28N2O3/c1-27-18-5-3-17-4-7-20-22-16-19(28-2)6-8-23(22)26(24(20)21(17)15-18)10-9-25-11-13-29-14-12-25/h3,5-6,8,15-16H,4,7,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.76206  SlogP: 2.60554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603179  Sterimol/B1: 3.08847  Sterimol/B2: 3.67507  Sterimol/B3: 5.50345
  Sterimol/B4: 8.4786  Sterimol/L: 17.2692 
 
 Surface and Volume Properties
  Accessible surface: 676.107  Positive charged surface: 538.986  Negative charged surface: 131.814  Volume: 395.625
  Hydrophobic surface: 621.723  Hydrophilic surface: 54.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02817837
PUBCHEM-ZINC01652490