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PUBCHEM-ZINC05389567

 MMsINC code: MMs03255472
Type: Neutral
Formula: C19H35N5
SMILES:   n1c2cccc1C(NCCCN(CCCNC2C)CCN(C)C)C
InChI:   InChI=1/C19H35N5/c1-16-18-8-5-9-19(22-18)17(2)21-11-7-13-24(12-6-10-20-16)15-14-23(3)4/h5,8-9,16-17,20-21H,6-7,10-15H2,1-4H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.524 g/mol  logS: -0.91616  SlogP: 2.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836989  Sterimol/B1: 2.40121  Sterimol/B2: 2.85596  Sterimol/B3: 4.33717
  Sterimol/B4: 8.94577  Sterimol/L: 16.7807 
 
 Surface and Volume Properties
  Accessible surface: 589.037  Positive charged surface: 484.626  Negative charged surface: 104.412  Volume: 363.75
  Hydrophobic surface: 517.559  Hydrophilic surface: 71.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03255473
PUBCHEM-ZINC05389567