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NCID-ZINC01655473

 MMsINC code: MMs02294071
Type: Tautomer
Formula: C20H31N3
SMILES:   n1cc(C)c(NC(CCCN(CC)CC)C)c2cc(ccc12)C
InChI:   InChI=1/C20H31N3/c1-6-23(7-2)12-8-9-17(5)22-20-16(4)14-21-19-11-10-15(3)13-18(19)20/h10-11,13-14,17H,6-9,12H2,1-5H3,(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.489 g/mol  logS: -3.68733  SlogP: 4.77404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746461  Sterimol/B1: 2.33963  Sterimol/B2: 3.12212  Sterimol/B3: 5.13309
  Sterimol/B4: 6.75492  Sterimol/L: 16.9209 
 
 Surface and Volume Properties
  Accessible surface: 613.383  Positive charged surface: 449.381  Negative charged surface: 161.469  Volume: 349.125
  Hydrophobic surface: 518.999  Hydrophilic surface: 94.384
 
 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:


MMs02294070
NCID-ZINC01655473