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PUBCHEM-ZINC01106028

 MMsINC code: MMs02771312
Type: Neutral
Formula: C30H40N4O2
SMILES:   OC(CN1CCN(CC1)CC(O)Cn1c2c(cccc2)c(C)c1C)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C30H40N4O2/c1-21-23(3)33(29-11-7-5-9-27(21)29)19-25(35)17-31-13-15-32(16-14-31)18-26(36)20-34-24(4)22(2)28-10-6-8-12-30(28)34/h5-12,25-26,35-36H,13-20H2,1-4H3/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.676 g/mol  logS: -4.0343  SlogP: 4.40208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07171  Sterimol/B1: 3.07674  Sterimol/B2: 4.87321  Sterimol/B3: 6.29579
  Sterimol/B4: 7.57045  Sterimol/L: 21.2855 
 
 Surface and Volume Properties
  Accessible surface: 844.698  Positive charged surface: 561.504  Negative charged surface: 270.876  Volume: 505.75
  Hydrophobic surface: 779.119  Hydrophilic surface: 65.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02771313
PUBCHEM-ZINC01106028