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CHEMDIV-ZINC06809317

 MMsINC code: MMs01036838
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCCN(Cc1ccccc1)CCCC
InChI:   InChI=1/C25H30N4O/c1-3-4-13-28(17-20-9-6-5-7-10-20)14-8-15-29-18-26-23-21-16-19(2)11-12-22(21)27-24(23)25(29)30/h5-7,9-12,16,18,27H,3-4,8,13-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.81024  SlogP: 5.55072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079838  Sterimol/B1: 2.53247  Sterimol/B2: 3.12941  Sterimol/B3: 5.67496
  Sterimol/B4: 11.1232  Sterimol/L: 18.4636 
 
 Surface and Volume Properties
  Accessible surface: 748.4  Positive charged surface: 494.76  Negative charged surface: 248.733  Volume: 418
  Hydrophobic surface: 619.096  Hydrophilic surface: 129.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs01036839
CHEMDIV-ZINC06809317