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CHEMDIV-ZINC02947671

 MMsINC code: MMs00896469
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)CC(=O)NC2CCCCC2C)C(=C1)C
InChI:   InChI=1/C20H24N4O2/c1-13-7-3-5-9-16(13)21-19(26)12-23-17-10-6-4-8-15(17)20-22-18(25)11-14(2)24(20)23/h4,6,8,10-11,13,16H,3,5,7,9,12H2,1-2H3,(H,21,26)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -4.43138  SlogP: 2.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698596  Sterimol/B1: 2.5315  Sterimol/B2: 3.16065  Sterimol/B3: 4.60479
  Sterimol/B4: 8.70152  Sterimol/L: 14.5295 
 
 Surface and Volume Properties
  Accessible surface: 587.849  Positive charged surface: 368.47  Negative charged surface: 219.38  Volume: 346.125
  Hydrophobic surface: 460.697  Hydrophilic surface: 127.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.