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CHEMDIV-ZINC06910991

 MMsINC code: MMs01059854
Type: Neutral
Formula: C20H30N4O
SMILES:   O=C(NCCCN1CCN(CC1)C)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C20H30N4O/c1-15-16(2)23(4)19-7-6-17(14-18(15)19)20(25)21-8-5-9-24-12-10-22(3)11-13-24/h6-7,14H,5,8-13H2,1-4H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -2.33517  SlogP: 2.52164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146113  Sterimol/B1: 2.12659  Sterimol/B2: 2.89964  Sterimol/B3: 3.45449
  Sterimol/B4: 6.97401  Sterimol/L: 21.3587 
 
 Surface and Volume Properties
  Accessible surface: 667.961  Positive charged surface: 525.157  Negative charged surface: 136.998  Volume: 362.875
  Hydrophobic surface: 613.023  Hydrophilic surface: 54.938
 
 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


MMs01059855
CHEMDIV-ZINC06910991