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CHEMDIV-ZINC02933283

 MMsINC code: MMs00893824
Type: Neutral
Formula: C23H34N4O
SMILES:   O=C(NCCCN1CC(CC(C1)C)C)c1cc2ncn(c2cc1)C1CCCC1
InChI:   InChI=1/C23H34N4O/c1-17-12-18(2)15-26(14-17)11-5-10-24-23(28)19-8-9-22-21(13-19)25-16-27(22)20-6-3-4-7-20/h8-9,13,16-18,20H,3-7,10-12,14-15H2,1-2H3,(H,24,28)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -4.05799  SlogP: 4.3447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023809  Sterimol/B1: 2.26221  Sterimol/B2: 2.46638  Sterimol/B3: 4.74269
  Sterimol/B4: 8.02559  Sterimol/L: 22.3212 
 
 Surface and Volume Properties
  Accessible surface: 714.062  Positive charged surface: 531.288  Negative charged surface: 182.774  Volume: 401.25
  Hydrophobic surface: 599.366  Hydrophilic surface: 114.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00893825
CHEMDIV-ZINC02933283