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PUBCHEM-ZINC03800857

 MMsINC code: MMs03076655
Type: Ionized
Formula: C25H37N4O2+
SMILES:   O1c2c(CCC1(C[NH+]1CCN(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/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -3.18845  SlogP: 2.63303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119167  Sterimol/B1: 2.30193  Sterimol/B2: 3.56018  Sterimol/B3: 7.32157
  Sterimol/B4: 7.57436  Sterimol/L: 18.2959 
 
 Surface and Volume Properties
  Accessible surface: 717.609  Positive charged surface: 553.394  Negative charged surface: 164.214  Volume: 445.25
  Hydrophobic surface: 610.309  Hydrophilic surface: 107.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03076654
PUBCHEM-ZINC03800857