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PUBCHEM-ZINC00730734

 MMsINC code: MMs02733896
Type: Neutral
Formula: C24H33N3O
SMILES:   OCCN1CCN(CC1)CCCN1Cc2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C24H33N3O/c28-19-18-26-16-14-25(15-17-26)12-5-13-27-20-23-8-2-1-6-21(23)10-11-22-7-3-4-9-24(22)27/h1-4,6-9,28H,5,10-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.548 g/mol  logS: -3.55639  SlogP: 3.05814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917897  Sterimol/B1: 3.34737  Sterimol/B2: 3.84104  Sterimol/B3: 4.841
  Sterimol/B4: 7.1192  Sterimol/L: 18.3214 
 
 Surface and Volume Properties
  Accessible surface: 684.508  Positive charged surface: 522.99  Negative charged surface: 161.518  Volume: 398.875
  Hydrophobic surface: 622.943  Hydrophilic surface: 61.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02733897
PUBCHEM-ZINC00730734