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PUBCHEM-ZINC06385384

 MMsINC code: MMs03699634
Type: Neutral
Formula: C24H33N5O
SMILES:   O=C(N(CCCCCCN(C)c1ncccc1NCC)C)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C24H33N5O/c1-4-25-21-14-11-15-26-23(21)28(2)16-9-5-6-10-17-29(3)24(30)22-18-19-12-7-8-13-20(19)27-22/h7-8,11-15,18,25,27H,4-6,9-10,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -3.57346  SlogP: 4.7635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497742  Sterimol/B1: 2.25869  Sterimol/B2: 2.65571  Sterimol/B3: 6.1901
  Sterimol/B4: 7.75632  Sterimol/L: 22.6079 
 
 Surface and Volume Properties
  Accessible surface: 778.127  Positive charged surface: 572.759  Negative charged surface: 199.903  Volume: 427.5
  Hydrophobic surface: 696.818  Hydrophilic surface: 81.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.