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PUBCHEM-ZINC05138883

 MMsINC code: MMs03210888
Type: Neutral
Formula: C23H35N3O2
SMILES:   O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3n(c2)CCCCCC)CO
InChI:   InChI=1/C23H35N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,14,16,18,22,27H,5-8,12-13,15H2,1-4H3,(H,24,28)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -4.45549  SlogP: 3.98197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766357  Sterimol/B1: 2.47967  Sterimol/B2: 4.60544  Sterimol/B3: 5.27723
  Sterimol/B4: 5.50568  Sterimol/L: 19.4792 
 
 Surface and Volume Properties
  Accessible surface: 665.384  Positive charged surface: 504.182  Negative charged surface: 160.102  Volume: 400.25
  Hydrophobic surface: 518.055  Hydrophilic surface: 147.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.