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CHEMDIV-ZINC04930671

 MMsINC code: MMs00969952
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN1CCC(CC1)C)cccc2
InChI:   InChI=1/C22H28N4O2/c1-15-8-12-26(13-9-15)11-5-10-23-22(28)19-14-17-20(25(19)2)16-6-3-4-7-18(16)24-21(17)27/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.10986  SlogP: 3.4688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137477  Sterimol/B1: 3.2063  Sterimol/B2: 3.253  Sterimol/B3: 3.76681
  Sterimol/B4: 5.95413  Sterimol/L: 22.3822 
 
 Surface and Volume Properties
  Accessible surface: 674.313  Positive charged surface: 481.566  Negative charged surface: 192.747  Volume: 376.875
  Hydrophobic surface: 529.839  Hydrophilic surface: 144.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00969953
CHEMDIV-ZINC04930671