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PUBCHEM-ZINC02033767

 MMsINC code: MMs02860185
Type: Neutral
Formula: C21H34N4
SMILES:   n1c2c(cc(N(C)C)cc2)c(NC(CCCN(CC)CC)C)cc1C
InChI:   InChI=1/C21H34N4/c1-7-25(8-2)13-9-10-16(3)22-21-14-17(4)23-20-12-11-18(24(5)6)15-19(20)21/h11-12,14-16H,7-10,13H2,1-6H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.531 g/mol  logS: -3.29374  SlogP: 4.53162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184109  Sterimol/B1: 4.0475  Sterimol/B2: 4.44647  Sterimol/B3: 5.62952
  Sterimol/B4: 9.02443  Sterimol/L: 14.4401 
 
 Surface and Volume Properties
  Accessible surface: 686.392  Positive charged surface: 530.379  Negative charged surface: 151.009  Volume: 382.5
  Hydrophobic surface: 600.648  Hydrophilic surface: 85.744
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02860186
PUBCHEM-ZINC02033767