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PUBCHEM-ZINC02015141

 MMsINC code: MMs02851569
Type: Neutral
Formula: C21H33N3
SMILES:   N1(CC2N(C(CCC2)C1)CCN1CCCCC1)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/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.516 g/mol  logS: -2.70925  SlogP: 3.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10535  Sterimol/B1: 2.70629  Sterimol/B2: 3.30618  Sterimol/B3: 4.63266
  Sterimol/B4: 6.94291  Sterimol/L: 16.8994 
 
 Surface and Volume Properties
  Accessible surface: 602.905  Positive charged surface: 474.57  Negative charged surface: 128.335  Volume: 354.75
  Hydrophobic surface: 593.822  Hydrophilic surface: 9.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02851570
PUBCHEM-ZINC02015141