MMsINC Database Search


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MMsINC code: MMs00292045

Type: Neutral
Formula: C₁₆H₁₉N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2393 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -3.45879	SlogP: 3.0404	Reactive groups: 0

Topological Properties
Globularity: 0.0525571	Sterimol/B1: 2.20803	Sterimol/B2: 2.37294	Sterimol/B3: 3.78445
Sterimol/B4: 8.37618	Sterimol/L: 14.0932

Surface and Volume Properties
Accessible surface: 492.775	Positive charged surface: 342.383	Negative charged surface: 139.695	Volume: 261.375
Hydrophobic surface: 408.473	Hydrophilic surface: 84.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs00292046
ASINEX-ZINC03888893