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MAYBRIDGE-ZINC04334639

 MMsINC code: MMs02167739
Type: Neutral
Formula: C21H25N5O2
SMILES:   O=C1Nc2c(N(C(=O)CN3CCN(CC3)c3ncccc3)C(C1)C)cccc2
InChI:   InChI=1/C21H25N5O2/c1-16-14-20(27)23-17-6-2-3-7-18(17)26(16)21(28)15-24-10-12-25(13-11-24)19-8-4-5-9-22-19/h2-9,16H,10-15H2,1H3,(H,23,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -2.86264  SlogP: 1.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921596  Sterimol/B1: 2.40154  Sterimol/B2: 3.59579  Sterimol/B3: 6.07632
  Sterimol/B4: 7.56667  Sterimol/L: 17.2117 
 
 Surface and Volume Properties
  Accessible surface: 637.419  Positive charged surface: 445.388  Negative charged surface: 192.031  Volume: 366.875
  Hydrophobic surface: 511.569  Hydrophilic surface: 125.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs02167740
MAYBRIDGE-ZINC04334639