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CHEMBRIDGE-ZINC04872320

 MMsINC code: MMs00807989
Type: Neutral
Formula: C26H29N4+
SMILES:   [NH+]1(CCN(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)CC1)Cc1ccccc1
InChI:   InChI=1/C26H28N4/c1-2-30-25-11-7-6-10-23(25)24-18-22(12-13-26(24)30)19-27-29-16-14-28(15-17-29)20-21-8-4-3-5-9-21/h3-13,18-19H,2,14-17,20H2,1H3/p+1/b27-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.546 g/mol  logS: -5.40667  SlogP: 4.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627742  Sterimol/B1: 2.53087  Sterimol/B2: 3.3685  Sterimol/B3: 5.93144
  Sterimol/B4: 7.71509  Sterimol/L: 21.283 
 
 Surface and Volume Properties
  Accessible surface: 723.297  Positive charged surface: 490.842  Negative charged surface: 222.607  Volume: 421.375
  Hydrophobic surface: 669.149  Hydrophilic surface: 54.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00807990
CHEMBRIDGE-ZINC04872320