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CHEMDIV-ZINC04733936

 MMsINC code: MMs00946091
Type: Neutral
Formula: C26H35N5O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCCN1CCN(CC1)C)c1cccnc1
InChI:   InChI=1/C26H35N5O4/c1-29-11-13-31(14-12-29)10-6-9-28-25(32)23-19-15-21(34-3)22(35-4)16-20(19)26(33)30(2)24(23)18-7-5-8-27-17-18/h5,7-8,15-17,23-24H,6,9-14H2,1-4H3,(H,28,32)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.597 g/mol  logS: -2.41293  SlogP: 1.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111314  Sterimol/B1: 4.40344  Sterimol/B2: 5.20672  Sterimol/B3: 6.0246
  Sterimol/B4: 6.10891  Sterimol/L: 20.3608 
 
 Surface and Volume Properties
  Accessible surface: 802.735  Positive charged surface: 686.602  Negative charged surface: 116.133  Volume: 471.125
  Hydrophobic surface: 713.833  Hydrophilic surface: 88.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs00946092
CHEMDIV-ZINC04733936