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PUBCHEM-ZINC03697039

 MMsINC code: MMs03046704
Type: Neutral
Formula: C26H29N5
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)Cc1ccccc1)-c1ccccc1C#N
InChI:   InChI=1/C26H29N5/c27-17-21-11-4-5-14-24(21)31-26-23(13-6-7-15-28-26)25(29-31)22-12-8-16-30(19-22)18-20-9-2-1-3-10-20/h1-5,9-11,14,22,28H,6-8,12-13,15-16,18-19H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=167.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.553 g/mol  logS: -4.86553  SlogP: 5.13815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773502  Sterimol/B1: 3.03516  Sterimol/B2: 5.31095  Sterimol/B3: 5.54642
  Sterimol/B4: 6.78408  Sterimol/L: 18.9394 
 
 Surface and Volume Properties
  Accessible surface: 700.354  Positive charged surface: 469.623  Negative charged surface: 230.731  Volume: 418.5
  Hydrophobic surface: 619.483  Hydrophilic surface: 80.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03046705
PUBCHEM-ZINC03697039