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NCID-ZINC05202513

 MMsINC code: MMs02448065
Type: Neutral
Formula: C30H47N3O
SMILES:   O=C(NCC(C(CC)C)(CCCCN1CCCC1)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C30H47N3O/c1-5-25(4)30(19-10-11-20-33-21-12-13-22-33,24-31-29(34)23-32(6-2)7-3)28-18-14-16-26-15-8-9-17-27(26)28/h8-9,14-18,25H,5-7,10-13,19-24H2,1-4H3,(H,31,34)/t25-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.726 g/mol  logS: -6.70024  SlogP: 5.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984605  Sterimol/B1: 2.44599  Sterimol/B2: 3.69241  Sterimol/B3: 6.33591
  Sterimol/B4: 10.8748  Sterimol/L: 20.71 
 
 Surface and Volume Properties
  Accessible surface: 838.855  Positive charged surface: 609.179  Negative charged surface: 223.462  Volume: 510.375
  Hydrophobic surface: 736.109  Hydrophilic surface: 102.746
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02448066
NCID-ZINC05202513