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NCID-ZINC01873653

 MMsINC code: MMs02377171
Type: Neutral
Formula: C18H28N4O
SMILES:   O(C)c1cc2c(ncnc2NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C18H28N4O/c1-5-22(6-2)11-7-8-14(3)21-18-16-12-15(23-4)9-10-17(16)19-13-20-18/h9-10,12-14H,5-8,11H2,1-4H3,(H,19,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -3.57558  SlogP: 3.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105344  Sterimol/B1: 4.04671  Sterimol/B2: 4.07509  Sterimol/B3: 5.47649
  Sterimol/B4: 5.98991  Sterimol/L: 16.1508 
 
 Surface and Volume Properties
  Accessible surface: 627.271  Positive charged surface: 481.346  Negative charged surface: 140.779  Volume: 335.5
  Hydrophobic surface: 485.899  Hydrophilic surface: 141.372
 
 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


MMs02377172
NCID-ZINC01873653