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PUBCHEM-ZINC03727159

 MMsINC code: MMs03059058
Type: Neutral
Formula: C25H29N3O
SMILES:   O(c1cc(ccc1)C(N1CCNCC1)c1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-27(2)22-13-11-20(12-14-22)25(28-17-15-26-16-18-28)21-7-6-10-24(19-21)29-23-8-4-3-5-9-23/h3-14,19,25-26H,15-18H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -4.65013  SlogP: 4.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913504  Sterimol/B1: 2.18784  Sterimol/B2: 3.12566  Sterimol/B3: 5.06995
  Sterimol/B4: 11.197  Sterimol/L: 17.3883 
 
 Surface and Volume Properties
  Accessible surface: 693.633  Positive charged surface: 516.1  Negative charged surface: 177.533  Volume: 404.875
  Hydrophobic surface: 661.513  Hydrophilic surface: 32.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03059059
PUBCHEM-ZINC03727159