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CHEMDIV-ZINC04733995

 MMsINC code: MMs00946120
Type: Neutral
Formula: C27H36N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN1CCC(CC1)C)c1cccnc1
InChI:   InChI=1/C27H36N4O4/c1-18-8-13-31(14-9-18)12-6-11-29-26(32)24-20-15-22(34-3)23(35-4)16-21(20)27(33)30(2)25(24)19-7-5-10-28-17-19/h5,7,10,15-18,24-25H,6,8-9,11-14H2,1-4H3,(H,29,32)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.609 g/mol  logS: -3.63557  SlogP: 3.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078879  Sterimol/B1: 4.25686  Sterimol/B2: 4.36922  Sterimol/B3: 6.01689
  Sterimol/B4: 9.10489  Sterimol/L: 18.781 
 
 Surface and Volume Properties
  Accessible surface: 792.048  Positive charged surface: 645.054  Negative charged surface: 146.994  Volume: 472.625
  Hydrophobic surface: 684.867  Hydrophilic surface: 107.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00946121
CHEMDIV-ZINC04733995