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NCID-ZINC06041349

 MMsINC code: MMs02519561
Type: Neutral
Formula: C26H35N3O7
SMILES:   O=C1N(C(OC(C)(C)C)=O)C(CC1C(CN)c1c2c(n(c1)C(OC(C)(C)C)=O)ccc
c2)C(OC)=O
InChI:   InChI=1/C26H35N3O7/c1-25(2,3)35-23(32)28-14-18(15-10-8-9-11-19(15)28)17(13-27)16-12-20(22(31)34-7)29(21(16)30)24(33)36-26(4,5)6/h8-11,14,16-17,20H,12-13,27H2,1-7H3/t16-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.58 g/mol  logS: -4.6431  SlogP: 3.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211029  Sterimol/B1: 4.46751  Sterimol/B2: 6.30039  Sterimol/B3: 6.56884
  Sterimol/B4: 7.34483  Sterimol/L: 17.8887 
 
 Surface and Volume Properties
  Accessible surface: 822.517  Positive charged surface: 584.433  Negative charged surface: 237.27  Volume: 479.875
  Hydrophobic surface: 588.598  Hydrophilic surface: 233.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02519562
NCID-ZINC06041349