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CHEMDIV-ZINC06894511

 MMsINC code: MMs01056138
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)N2CCN(CC2)C)CCC1
InChI:   InChI=1/C20H26N4O2/c1-22-9-11-23(12-10-22)18(25)16-13-14-5-4-8-24(14)20(16)15-6-2-3-7-17(15)21-19(20)26/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,21,26)/t14-,16+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -2.38004  SlogP: 1.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162874  Sterimol/B1: 2.39343  Sterimol/B2: 4.5436  Sterimol/B3: 5.57438
  Sterimol/B4: 6.62016  Sterimol/L: 14.9322 
 
 Surface and Volume Properties
  Accessible surface: 561.016  Positive charged surface: 435.739  Negative charged surface: 125.277  Volume: 341.75
  Hydrophobic surface: 486.927  Hydrophilic surface: 74.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056139
CHEMDIV-ZINC06894511