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NCID-ZINC01556988

 MMsINC code: MMs02220295
Type: Tautomer
Formula: C21H34N4
SMILES:   n1c2c(ccc(N(C)C)c2)c(NC(CCCN(CC)CC)C)cc1C
InChI:   InChI=1/C21H34N4/c1-7-25(8-2)13-9-10-16(3)22-20-14-17(4)23-21-15-18(24(5)6)11-12-19(20)21/h11-12,14-16H,7-10,13H2,1-6H3,(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9953 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: 0.107509  Sterimol/B1: 4.06476  Sterimol/B2: 5.06773  Sterimol/B3: 5.23973
  Sterimol/B4: 6.73248  Sterimol/L: 18.226 
 
 Surface and Volume Properties
  Accessible surface: 693.961  Positive charged surface: 537.051  Negative charged surface: 151.38  Volume: 382.75
  Hydrophobic surface: 609.762  Hydrophilic surface: 84.199
 
 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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Parent related molecule:


MMs02220294
NCID-ZINC01556988