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CHEMDIV-ZINC04788024

 MMsINC code: MMs00954608
Type: Neutral
Formula: C31H41N5O2
SMILES:   O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)CCC(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C31H41N5O2/c1-4-35(26-11-8-10-23(2)20-26)19-9-16-32-30(37)14-15-31(38)33-25-12-13-28-27(22-25)24(3)21-29(34-28)36-17-6-5-7-18-36/h8,10-13,20-22H,4-7,9,14-19H2,1-3H3,(H,32,37)(H,33,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.702 g/mol  logS: -6.30331  SlogP: 5.59344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341286  Sterimol/B1: 2.49057  Sterimol/B2: 4.65034  Sterimol/B3: 6.20426
  Sterimol/B4: 7.80743  Sterimol/L: 27.5435 
 
 Surface and Volume Properties
  Accessible surface: 931.98  Positive charged surface: 666.151  Negative charged surface: 260.422  Volume: 532.125
  Hydrophobic surface: 782.037  Hydrophilic surface: 149.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.