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ENAMINE-ZINC03419189

 MMsINC code: MMs01430843
Type: Neutral
Formula: C30H30N5+
SMILES:   [nH+]1c(c([nH]c1-c1c(nn(c1N1CCCCC1)-c1ccccc1)C)-c1ccccc1)-c1
ccccc1
InChI:   InChI=1/C30H29N5/c1-22-26(30(34-20-12-5-13-21-34)35(33-22)25-18-10-4-11-19-25)29-31-27(23-14-6-2-7-15-23)28(32-29)24-16-8-3-9-17-24/h2-4,6-11,14-19H,5,12-13,20-21H2,1H3,(H,31,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.605 g/mol  logS: -8.90085  SlogP: 6.31422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835136  Sterimol/B1: 2.24341  Sterimol/B2: 2.96369  Sterimol/B3: 5.0831
  Sterimol/B4: 10.2056  Sterimol/L: 18.737 
 
 Surface and Volume Properties
  Accessible surface: 753.366  Positive charged surface: 470.772  Negative charged surface: 282.594  Volume: 477.125
  Hydrophobic surface: 711.146  Hydrophilic surface: 42.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01430844
ENAMINE-ZINC03419189