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COMGENEX-ZINC06689032

 MMsINC code: MMs01184110
Type: Neutral
Formula: C22H35N5O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CCN(C)C)NCCC
InChI:   InChI=1/C22H35N5O/c1-7-8-24-22(28)27(12-11-25(5)6)16-21-23-9-10-26(21)15-20-18(3)13-17(2)14-19(20)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -3.21282  SlogP: 3.87266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958302  Sterimol/B1: 2.16882  Sterimol/B2: 4.10079  Sterimol/B3: 4.46715
  Sterimol/B4: 10.7108  Sterimol/L: 18.3354 
 
 Surface and Volume Properties
  Accessible surface: 716.757  Positive charged surface: 558.331  Negative charged surface: 158.426  Volume: 414.75
  Hydrophobic surface: 640.716  Hydrophilic surface: 76.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01184111
COMGENEX-ZINC06689032