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IFLAB-ZINC04148692

 MMsINC code: MMs02022538
Type: Neutral
Formula: C27H30N3+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C27H29N3/c1-20-26(23-11-5-6-12-24(23)29-20)27(25-13-7-8-16-28-25)30-17-14-22(15-18-30)19-21-9-3-2-4-10-21/h2-13,16,22,27,29H,14-15,17-19H2,1H3/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.558 g/mol  logS: -5.26944  SlogP: 4.59379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150567  Sterimol/B1: 2.46087  Sterimol/B2: 6.01379  Sterimol/B3: 6.94326
  Sterimol/B4: 7.12675  Sterimol/L: 16.2946 
 
 Surface and Volume Properties
  Accessible surface: 696.504  Positive charged surface: 457.072  Negative charged surface: 238.061  Volume: 423.375
  Hydrophobic surface: 663.854  Hydrophilic surface: 32.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs02022539
IFLAB-ZINC04148692