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CHEMDIV-ZINC03655825

 MMsINC code: MMs00914957
Type: Neutral
Formula: C24H25N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(N(c1c-2cccc1)CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H24N4/c1-4-27-21-11-7-5-9-19(21)23-25-20-10-6-8-12-22(20)28(23)24(27)17-13-15-18(16-14-17)26(2)3/h5-16,24H,4H2,1-3H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -6.33936  SlogP: 4.6707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330277  Sterimol/B1: 2.17896  Sterimol/B2: 3.42166  Sterimol/B3: 7.91385
  Sterimol/B4: 9.58647  Sterimol/L: 14.6726 
 
 Surface and Volume Properties
  Accessible surface: 637.312  Positive charged surface: 449.485  Negative charged surface: 187.827  Volume: 384.375
  Hydrophobic surface: 576.51  Hydrophilic surface: 60.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00914958
CHEMDIV-ZINC03655825