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NCID-ZINC05440450

 MMsINC code: MMs02463281
Type: Neutral
Formula: C32H46N8O4
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCCCN1CCN(CC1)C)C)C(C(=O)NCCCN1CCN(C
C1)C)=C(N)C(=O)C=2C
InChI:   InChI=1/C32H46N8O4/c1-21-7-8-23(31(42)34-9-5-11-39-17-13-37(3)14-18-39)26-29(21)44-30-22(2)28(41)25(33)24(27(30)36-26)32(43)35-10-6-12-40-19-15-38(4)16-20-40/h7-8H,5-6,9-20,33H2,1-4H3,(H,34,42)(H,35,43)

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Potential Energy
Epot(MMFF94)=177.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.772 g/mol  logS: -4.47273  SlogP: 0.65042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0750972  Sterimol/B1: 2.37241  Sterimol/B2: 2.61396  Sterimol/B3: 6.57252
  Sterimol/B4: 17.8742  Sterimol/L: 21.8856 
 
 Surface and Volume Properties
  Accessible surface: 1007.32  Positive charged surface: 844.518  Negative charged surface: 162.798  Volume: 593.75
  Hydrophobic surface: 843.541  Hydrophilic surface: 163.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02463282
NCID-ZINC05440450