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ASINEX-ZINC05000487

 MMsINC code: MMs00429543
Type: Neutral
Formula: C25H30N2+2
SMILES:   [NH2+](Cc1ccccc1)C1CC[NH+](CC1c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H28N2/c1-4-10-21(11-5-1)18-26-25-16-17-27(19-22-12-6-2-7-13-22)20-24(25)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/p+2/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.529 g/mol  logS: -4.79693  SlogP: 2.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092328  Sterimol/B1: 3.12283  Sterimol/B2: 3.56294  Sterimol/B3: 4.16326
  Sterimol/B4: 9.18101  Sterimol/L: 17.7921 
 
 Surface and Volume Properties
  Accessible surface: 683.664  Positive charged surface: 442.41  Negative charged surface: 241.253  Volume: 396.25
  Hydrophobic surface: 652.701  Hydrophilic surface: 30.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00429544
ASINEX-ZINC05000487