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PUBCHEM-ZINC03741061

 MMsINC code: MMs03066702
Type: Neutral
Formula: C22H26N4
SMILES:   [nH]1c2c(cccc2CC)c(CCCCN)c1-c1nc2c(n1C)cccc2
InChI:   InChI=1/C22H26N4/c1-3-15-9-8-11-16-17(10-6-7-14-23)21(25-20(15)16)22-24-18-12-4-5-13-19(18)26(22)2/h4-5,8-9,11-13,25H,3,6-7,10,14,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -5.44857  SlogP: 4.92454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805366  Sterimol/B1: 1.969  Sterimol/B2: 4.72307  Sterimol/B3: 5.26333
  Sterimol/B4: 8.12839  Sterimol/L: 14.7977 
 
 Surface and Volume Properties
  Accessible surface: 639.772  Positive charged surface: 437.454  Negative charged surface: 197.501  Volume: 360.75
  Hydrophobic surface: 541.761  Hydrophilic surface: 98.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03066703
PUBCHEM-ZINC03741061