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PUBCHEM-ZINC03689245

 MMsINC code: MMs03042970
Type: Neutral
Formula: C25H29N3
SMILES:   [nH]1c2c(cccc2C(CC)C)c(CCCCN)c1-c1c2ncccc2ccc1
InChI:   InChI=1/C25H29N3/c1-3-17(2)19-12-7-13-21-20(11-4-5-15-26)25(28-24(19)21)22-14-6-9-18-10-8-16-27-23(18)22/h6-10,12-14,16-17,28H,3-5,11,15,26H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -6.49456  SlogP: 6.17797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1642  Sterimol/B1: 3.25638  Sterimol/B2: 5.57246  Sterimol/B3: 6.48871
  Sterimol/B4: 6.75011  Sterimol/L: 15.7274 
 
 Surface and Volume Properties
  Accessible surface: 691.086  Positive charged surface: 482.424  Negative charged surface: 199.918  Volume: 396.75
  Hydrophobic surface: 560.684  Hydrophilic surface: 130.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042971
PUBCHEM-ZINC03689245