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CHEMBRIDGE-ZINC01204672

 MMsINC code: MMs00687455
Type: Neutral
Formula: C27H30N5+
SMILES:   [NH+]1(CCN(\N=C\c2c(n(nc2C)-c2ccccc2)C)CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C27H29N5/c1-21-27(22(2)32(29-21)25-12-4-3-5-13-25)19-28-31-17-15-30(16-18-31)20-24-11-8-10-23-9-6-7-14-26(23)24/h3-14,19H,15-18,20H2,1-2H3/p+1/b28-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.572 g/mol  logS: -5.70744  SlogP: 3.64334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510896  Sterimol/B1: 2.30278  Sterimol/B2: 3.8076  Sterimol/B3: 4.74425
  Sterimol/B4: 8.03942  Sterimol/L: 22.0242 
 
 Surface and Volume Properties
  Accessible surface: 761.336  Positive charged surface: 494.655  Negative charged surface: 257.901  Volume: 445.75
  Hydrophobic surface: 720.621  Hydrophilic surface: 40.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00687456
CHEMBRIDGE-ZINC01204672