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PUBCHEM-ZINC02015141

 MMsINC code: MMs02851570
Type: Ionized
Formula: C21H36N3+3
SMILES:   [NH+]1(CC2[NH+](C(CCC2)C1)CC[NH+]1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C21H33N3/c1-3-8-19(9-4-1)16-23-17-20-10-7-11-21(18-23)24(20)15-14-22-12-5-2-6-13-22/h1,3-4,8-9,20-21H,2,5-7,10-18H2/p+3/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.54 g/mol  logS: -2.63608  SlogP: -0.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846071  Sterimol/B1: 2.45645  Sterimol/B2: 3.41877  Sterimol/B3: 5.55326
  Sterimol/B4: 6.60801  Sterimol/L: 18.3868 
 
 Surface and Volume Properties
  Accessible surface: 630.921  Positive charged surface: 510.739  Negative charged surface: 120.182  Volume: 371.125
  Hydrophobic surface: 586.503  Hydrophilic surface: 44.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02851569
PUBCHEM-ZINC02015141