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NIH-ZINC04034798

 MMsINC code: MMs02527499
Type: Neutral
Formula: C26H29N3O4
SMILES:   O1CCCC1CNC(=O)C1c2c(cccc2)C(=O)N(CCOC)C1c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H29N3O4/c1-32-14-12-29-24(21-16-27-22-11-5-4-8-18(21)22)23(19-9-2-3-10-20(19)26(29)31)25(30)28-15-17-7-6-13-33-17/h2-5,8-11,16-17,23-24,27H,6-7,12-15H2,1H3,(H,28,30)/t17-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.535 g/mol  logS: -4.55148  SlogP: 3.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188161  Sterimol/B1: 2.19975  Sterimol/B2: 3.59789  Sterimol/B3: 7.1069
  Sterimol/B4: 10.0093  Sterimol/L: 16.9989 
 
 Surface and Volume Properties
  Accessible surface: 718.132  Positive charged surface: 522.022  Negative charged surface: 193.607  Volume: 434.125
  Hydrophobic surface: 636.367  Hydrophilic surface: 81.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.