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PUBCHEM-ZINC03800857

 MMsINC code: MMs03076654
Type: Neutral
Formula: C25H36N4O2
SMILES:   O1c2c(CCC1(CN1CCN(CC1)c1ncccc1NCC)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C25H36N4O2/c1-6-26-21-8-7-11-27-24(21)29-14-12-28(13-15-29)16-25(5)10-9-20-19(4)22(30)17(2)18(3)23(20)31-25/h7-8,11,26,30H,6,9-10,12-16H2,1-5H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -3.21284  SlogP: 4.05013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112942  Sterimol/B1: 1.969  Sterimol/B2: 4.59782  Sterimol/B3: 6.36347
  Sterimol/B4: 8.80057  Sterimol/L: 17.9755 
 
 Surface and Volume Properties
  Accessible surface: 723.174  Positive charged surface: 553.924  Negative charged surface: 169.25  Volume: 436.25
  Hydrophobic surface: 624.842  Hydrophilic surface: 98.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03076655
PUBCHEM-ZINC03800857