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PUBCHEM-ZINC03713791

 MMsINC code: MMs03054729
Type: Neutral
Formula: C21H29N3
SMILES:   N1CCCN(CC1)C(c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H29N3/c1-17-5-7-18(8-6-17)21(24-15-4-13-22-14-16-24)19-9-11-20(12-10-19)23(2)3/h5-12,21-22H,4,13-16H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.484 g/mol  logS: -3.54311  SlogP: 3.54122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165833  Sterimol/B1: 2.24048  Sterimol/B2: 2.84574  Sterimol/B3: 5.08119
  Sterimol/B4: 10.4255  Sterimol/L: 13.9028 
 
 Surface and Volume Properties
  Accessible surface: 603.787  Positive charged surface: 479.548  Negative charged surface: 124.239  Volume: 352.5
  Hydrophobic surface: 575.718  Hydrophilic surface: 28.069
 
 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


MMs03054730
PUBCHEM-ZINC03713791