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CHEMDIV-ZINC06809319

 MMsINC code: MMs01036842
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCN(CCCC)CCCC
InChI:   InChI=1/C21H30N4O/c1-4-6-10-24(11-7-5-2)12-13-25-15-22-19-17-14-16(3)8-9-18(17)23-20(19)21(25)26/h8-9,14-15,23H,4-7,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -4.88477  SlogP: 4.49412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369967  Sterimol/B1: 2.25185  Sterimol/B2: 3.1338  Sterimol/B3: 3.74684
  Sterimol/B4: 10.2823  Sterimol/L: 19.5295 
 
 Surface and Volume Properties
  Accessible surface: 692.023  Positive charged surface: 491.822  Negative charged surface: 194.674  Volume: 371.625
  Hydrophobic surface: 549.786  Hydrophilic surface: 142.237
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01036843
CHEMDIV-ZINC06809319