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NCID-ZINC05202423

 MMsINC code: MMs02448002
Type: Neutral
Formula: C25H39N3O
SMILES:   O=C(NCC(CCC)(CCN(C)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C25H39N3O/c1-6-16-25(17-18-27(4)5,20-26-24(29)19-28(7-2)8-3)23-15-11-13-21-12-9-10-14-22(21)23/h9-15H,6-8,16-20H2,1-5H3,(H,26,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.607 g/mol  logS: -5.2291  SlogP: 4.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150836  Sterimol/B1: 2.34021  Sterimol/B2: 3.2908  Sterimol/B3: 6.41297
  Sterimol/B4: 10.9811  Sterimol/L: 17.2871 
 
 Surface and Volume Properties
  Accessible surface: 730.376  Positive charged surface: 533.736  Negative charged surface: 193.165  Volume: 435.875
  Hydrophobic surface: 634.588  Hydrophilic surface: 95.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02448003
NCID-ZINC05202423