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PUBCHEM-ZINC02548555

 MMsINC code: MMs02899329
Type: Ionized
Formula: C22H35N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(N(CCCC)CCCC)c2c(n1)cccc2
InChI:   InChI=1/C22H34N4O/c1-3-5-12-26(13-6-4-2)22-19-9-7-8-10-20(19)23-21(24-22)11-14-25-15-17-27-18-16-25/h7-10H,3-6,11-18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.549 g/mol  logS: -4.49332  SlogP: 2.49397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156126  Sterimol/B1: 2.57272  Sterimol/B2: 2.62421  Sterimol/B3: 6.87328
  Sterimol/B4: 10.3553  Sterimol/L: 17.9549 
 
 Surface and Volume Properties
  Accessible surface: 722.374  Positive charged surface: 572.557  Negative charged surface: 147.117  Volume: 403.875
  Hydrophobic surface: 608.147  Hydrophilic surface: 114.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02899328
PUBCHEM-ZINC02548555