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CHEMDIV-ZINC05135786

 MMsINC code: MMs00991135
Type: Neutral
Formula: C24H40N4O2
SMILES:   O=C(NC1CCCCC1)c1c(C)c([nH]c1C)C(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C24H40N4O2/c1-16-13-17(2)15-28(14-16)12-8-11-25-24(30)22-18(3)21(19(4)26-22)23(29)27-20-9-6-5-7-10-20/h16-17,20,26H,5-15H2,1-4H3,(H,25,30)(H,27,29)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -3.47563  SlogP: 3.79184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303568  Sterimol/B1: 2.1174  Sterimol/B2: 2.32526  Sterimol/B3: 5.90076
  Sterimol/B4: 7.01663  Sterimol/L: 23.2813 
 
 Surface and Volume Properties
  Accessible surface: 778.277  Positive charged surface: 593.355  Negative charged surface: 184.922  Volume: 445
  Hydrophobic surface: 637.152  Hydrophilic surface: 141.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00991136
CHEMDIV-ZINC05135786