MMsINC Database Search


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MMsINC code: MMs01892254

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[nH+]1c2c(cccc2)c(NC2CCCCC2)c2c1cccc2

InChI:

InChI=1/C19H20N2/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)21-18-13-7-5-11-16(18)19/h4-7,10-14H,1-3,8-9H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.55 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -5.06331	SlogP: 4.5517	Reactive groups: 0

Topological Properties
Globularity: 0.090945	Sterimol/B1: 2.49527	Sterimol/B2: 2.82562	Sterimol/B3: 4.19983
Sterimol/B4: 9.81703	Sterimol/L: 13.1625

Surface and Volume Properties
Accessible surface: 519.02	Positive charged surface: 349.513	Negative charged surface: 161.855	Volume: 292
Hydrophobic surface: 474.093	Hydrophilic surface: 44.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01892255
IBS-ZINC04765607