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CHEMDIV-ZINC06900747

 MMsINC code: MMs01058935
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(N1CCN(CC1)CCC)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1
InChI:   InChI=1/C26H27N5O/c1-2-15-29-16-18-30(19-17-29)26(32)21-10-12-22(13-11-21)31-24(20-7-4-3-5-8-20)28-23-9-6-14-27-25(23)31/h3-14H,2,15-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -6.80288  SlogP: 4.2553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366803  Sterimol/B1: 3.03941  Sterimol/B2: 3.84438  Sterimol/B3: 4.9589
  Sterimol/B4: 7.74174  Sterimol/L: 19.7115 
 
 Surface and Volume Properties
  Accessible surface: 718.045  Positive charged surface: 483.466  Negative charged surface: 234.579  Volume: 421.375
  Hydrophobic surface: 628.866  Hydrophilic surface: 89.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01058936
CHEMDIV-ZINC06900747