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NCID-ZINC05202449

 MMsINC code: MMs02448016
Type: Neutral
Formula: C29H45N3O
SMILES:   O=C(NCC(C(C)C)(CCCCN1CCCC1)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C29H45N3O/c1-5-31(6-2)22-28(33)30-23-29(24(3)4,18-9-10-19-32-20-11-12-21-32)27-17-13-15-25-14-7-8-16-26(25)27/h7-8,13-17,24H,5-6,9-12,18-23H2,1-4H3,(H,30,33)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.699 g/mol  logS: -6.18502  SlogP: 5.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930172  Sterimol/B1: 4.49275  Sterimol/B2: 5.14108  Sterimol/B3: 5.53402
  Sterimol/B4: 6.98355  Sterimol/L: 20.635 
 
 Surface and Volume Properties
  Accessible surface: 815.745  Positive charged surface: 591.327  Negative charged surface: 219.021  Volume: 491
  Hydrophobic surface: 713.864  Hydrophilic surface: 101.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02448017
NCID-ZINC05202449