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PUBCHEM-ZINC05760199

 MMsINC code: MMs03373696
Type: Neutral
Formula: C25H42N2O2
SMILES:   O=C1NC2CCC3C4CCC(C(=O)N(C(C)C)C(C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H42N2O2/c1-15(2)27(16(3)4)23(29)20-9-8-18-17-7-10-21-25(6,14-12-22(28)26-21)19(17)11-13-24(18,20)5/h15-21H,7-14H2,1-6H3,(H,26,28)/t17-,18-,19-,20+,21+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.623 g/mol  logS: -5.45057  SlogP: 4.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122071  Sterimol/B1: 2.16512  Sterimol/B2: 3.85393  Sterimol/B3: 6.14731
  Sterimol/B4: 6.79243  Sterimol/L: 17.1541 
 
 Surface and Volume Properties
  Accessible surface: 620.283  Positive charged surface: 438.605  Negative charged surface: 181.677  Volume: 422
  Hydrophobic surface: 454.456  Hydrophilic surface: 165.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.