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PUBCHEM-ZINC06382068

 MMsINC code: MMs03696679
Type: Neutral
Formula: C22H29N3
SMILES:   n1c2c(cccc2)c(NC(CCCN(CC)CC)C)c2c1cccc2
InChI:   InChI=1/C22H29N3/c1-4-25(5-2)16-10-11-17(3)23-22-18-12-6-8-14-20(18)24-21-15-9-7-13-19(21)22/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -4.89962  SlogP: 5.3104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103567  Sterimol/B1: 2.41031  Sterimol/B2: 2.79102  Sterimol/B3: 6.36439
  Sterimol/B4: 8.53799  Sterimol/L: 15.9397 
 
 Surface and Volume Properties
  Accessible surface: 623.306  Positive charged surface: 418.118  Negative charged surface: 198.31  Volume: 362.125
  Hydrophobic surface: 526.499  Hydrophilic surface: 96.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03696680
PUBCHEM-ZINC06382068