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PUBCHEM-ZINC05751519

 MMsINC code: MMs03370874
Type: Neutral
Formula: C23H27NO2
SMILES:   O(C(=O)C1c2c(-c3c1cccc3)cccc2)C(CC1N(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/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -5.43244  SlogP: 4.605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960885  Sterimol/B1: 1.969  Sterimol/B2: 3.35933  Sterimol/B3: 4.55595
  Sterimol/B4: 10.0479  Sterimol/L: 15.5619 
 
 Surface and Volume Properties
  Accessible surface: 608.643  Positive charged surface: 400.508  Negative charged surface: 198.176  Volume: 364.75
  Hydrophobic surface: 564.98  Hydrophilic surface: 43.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03370875
PUBCHEM-ZINC05751519