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PUBCHEM-ZINC00702981

 MMsINC code: MMs02731319
Type: Neutral
Formula: C27H26N4O4
SMILES:   o1c2c(cc1C(=O)C=1C(N(CCCn3ccnc3)C(=O)C=1O)c1ccc(N(C)C)cc1)cc
cc2
InChI:   InChI=1/C27H26N4O4/c1-29(2)20-10-8-18(9-11-20)24-23(25(32)22-16-19-6-3-4-7-21(19)35-22)26(33)27(34)31(24)14-5-13-30-15-12-28-17-30/h3-4,6-12,15-17,24,33H,5,13-14H2,1-2H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=92.1277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -5.8826  SlogP: 4.7258  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27121  Sterimol/B1: 2.26274  Sterimol/B2: 3.84704  Sterimol/B3: 8.73932
  Sterimol/B4: 12.241  Sterimol/L: 17.0039 
 
 Surface and Volume Properties
  Accessible surface: 789.473  Positive charged surface: 540.529  Negative charged surface: 243.814  Volume: 453.25
  Hydrophobic surface: 643.686  Hydrophilic surface: 145.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02731321
PUBCHEM-ZINC00702981


MMs02731322
PUBCHEM-ZINC00702981


MMs02731320
PUBCHEM-ZINC00702981