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PUBCHEM-ZINC05751519

 MMsINC code: MMs03370875
Type: Ionized
Formula: C23H28NO2+
SMILES:   O(C(=O)C1c2c(-c3c1cccc3)cccc2)C(CC1[NH+](CCCC1)C)C
InChI:   InChI=1/C23H27NO2/c1-16(15-17-9-7-8-14-24(17)2)26-23(25)22-20-12-5-3-10-18(20)19-11-4-6-13-21(19)22/h3-6,10-13,16-17,22H,7-9,14-15H2,1-2H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.482 g/mol  logS: -5.40805  SlogP: 3.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.509389  Sterimol/B1: 2.0983  Sterimol/B2: 2.91284  Sterimol/B3: 7.53623
  Sterimol/B4: 9.22729  Sterimol/L: 12.4607 
 
 Surface and Volume Properties
  Accessible surface: 578.677  Positive charged surface: 414.229  Negative charged surface: 159.422  Volume: 369.625
  Hydrophobic surface: 501.213  Hydrophilic surface: 77.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03370874
PUBCHEM-ZINC05751519