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NCID-ZINC05813569

 MMsINC code: MMs02502181
Type: Neutral
Formula: C29H29N3O5
SMILES:   Oc1cc2c(cc1C(=O)NNC=1CCC(=O)CC=1C(=O)CCC(=O)Nc1cc(C)c(cc1)C)
cccc2
InChI:   InChI=1/C29H29N3O5/c1-17-7-8-21(13-18(17)2)30-28(36)12-11-26(34)23-16-22(33)9-10-25(23)31-32-29(37)24-14-19-5-3-4-6-20(19)15-27(24)35/h3-8,13-15,31,35H,9-12,16H2,1-2H3,(H,30,36)(H,32,37)

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Potential Energy
Epot(MMFF94)=146.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.567 g/mol  logS: -6.4906  SlogP: 4.39174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109519  Sterimol/B1: 2.80675  Sterimol/B2: 3.9598  Sterimol/B3: 5.32759
  Sterimol/B4: 7.81658  Sterimol/L: 25.1157 
 
 Surface and Volume Properties
  Accessible surface: 838.822  Positive charged surface: 492.123  Negative charged surface: 333.668  Volume: 469.875
  Hydrophobic surface: 648.137  Hydrophilic surface: 190.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.