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PUBCHEM-ZINC03686153

 MMsINC code: MMs03041506
Type: Neutral
Formula: C22H29N3
SMILES:   [nH]1c2c(c(CCCCN)c1-c1cc(N(C)C)ccc1)c(ccc2C)C
InChI:   InChI=1/C22H29N3/c1-15-11-12-16(2)21-20(15)19(10-5-6-13-23)22(24-21)17-8-7-9-18(14-17)25(3)4/h7-9,11-12,14,24H,5-6,10,13,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -4.76169  SlogP: 4.79911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134289  Sterimol/B1: 4.26101  Sterimol/B2: 4.43757  Sterimol/B3: 7.05295
  Sterimol/B4: 7.61304  Sterimol/L: 15.1573 
 
 Surface and Volume Properties
  Accessible surface: 645.089  Positive charged surface: 480.798  Negative charged surface: 159.837  Volume: 362.375
  Hydrophobic surface: 562.336  Hydrophilic surface: 82.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03041507
PUBCHEM-ZINC03686153