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NANOSIN-ZINC04718453

 MMsINC code: MMs02209623
Type: Ionized
Formula: C28H32N3+
SMILES:   [NH+]1(CCN(CC1)CCCn1c2c(cccc2)cc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H31N3/c1-3-11-25(12-4-1)28(26-13-5-2-6-14-26)31-22-20-29(21-23-31)17-9-18-30-19-16-24-10-7-8-15-27(24)30/h1-8,10-16,19,28H,9,17-18,20-23H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.585 g/mol  logS: -5.22659  SlogP: 4.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819124  Sterimol/B1: 2.49985  Sterimol/B2: 4.13914  Sterimol/B3: 4.26311
  Sterimol/B4: 9.30516  Sterimol/L: 19.3113 
 
 Surface and Volume Properties
  Accessible surface: 748.09  Positive charged surface: 488.588  Negative charged surface: 254.03  Volume: 444.75
  Hydrophobic surface: 717.112  Hydrophilic surface: 30.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02209621
NANOSIN-ZINC04718453