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NCID-ZINC05208883

 MMsINC code: MMs02449345
Type: Neutral
Formula: C29H25N4+
SMILES:   [nH+]1c2c(cccc2)c(NCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C29H24N4/c1-5-14-24-20(10-1)28(21-11-2-6-15-25(21)32-24)30-18-9-19-31-29-22-12-3-7-16-26(22)33-27-17-8-4-13-23(27)29/h1-8,10-17H,9,18-19H2,(H,30,32)(H,31,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.547 g/mol  logS: -7.81996  SlogP: 6.4226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218018  Sterimol/B1: 2.4636  Sterimol/B2: 2.9496  Sterimol/B3: 3.04389
  Sterimol/B4: 9.78553  Sterimol/L: 17.9044 
 
 Surface and Volume Properties
  Accessible surface: 746.167  Positive charged surface: 443.816  Negative charged surface: 283.215  Volume: 437
  Hydrophobic surface: 651.651  Hydrophilic surface: 94.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02449346
NCID-ZINC05208883