MMsINC Database Search


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MMsINC code: MMs02853351

Type: Ionized
Formula: C₁₅H₁₉N₂+

SMILES:

[NH+](C(Cc1c2c([nH]c1)cccc2)C)(CC#C)C

InChI:

InChI=1/C15H18N2/c1-4-9-17(3)12(2)10-13-11-16-15-8-6-5-7-14(13)15/h1,5-8,11-12,16H,9-10H2,2-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8612 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.82917	SlogP: 1.24678	Reactive groups: 0

Topological Properties
Globularity: 0.100252	Sterimol/B1: 2.32903	Sterimol/B2: 3.11733	Sterimol/B3: 4.99836
Sterimol/B4: 6.1478	Sterimol/L: 15.4775

Surface and Volume Properties
Accessible surface: 490.978	Positive charged surface: 302.577	Negative charged surface: 184.601	Volume: 256
Hydrophobic surface: 385.7	Hydrophilic surface: 105.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1

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Parent related molecule:

MMs02853350
PUBCHEM-ZINC02017600