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SIAL-ZINC04397948

 MMsINC code: MMs03916099
Type: Neutral
Formula: C31H40N6O2
SMILES:   Oc1c(cc(CC)c(O)c1CN1CCCCC1)-c1nn(cc1-c1nc2c(n1C)cccc2)CN1CCC
CC1
InChI:   InChI=1/C31H40N6O2/c1-3-22-18-23(30(39)25(29(22)38)19-35-14-8-4-9-15-35)28-24(20-37(33-28)21-36-16-10-5-11-17-36)31-32-26-12-6-7-13-27(26)34(31)2/h6-7,12-13,18,20,38-39H,3-5,8-11,14-17,19,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.701 g/mol  logS: -6.04441  SlogP: 6.39867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171692  Sterimol/B1: 2.29177  Sterimol/B2: 6.903  Sterimol/B3: 7.76236
  Sterimol/B4: 9.94393  Sterimol/L: 16.3295 
 
 Surface and Volume Properties
  Accessible surface: 873.112  Positive charged surface: 665.304  Negative charged surface: 207.808  Volume: 535.5
  Hydrophobic surface: 743.954  Hydrophilic surface: 129.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03916100
SIAL-ZINC04397948