MMsINC Database Search


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MMsINC code: MMs00092762

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[nH+]1c2c(c3c(cccc3)c1NC1CCCCC1)cccc2

InChI:

InChI=1/C19H20N2/c1-2-8-14(9-3-1)20-19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)21-19/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)=62.1538 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -5.40577	SlogP: 4.5517	Reactive groups: 0

Topological Properties
Globularity: 0.0484781	Sterimol/B1: 3.04477	Sterimol/B2: 3.31945	Sterimol/B3: 3.53902
Sterimol/B4: 9.13035	Sterimol/L: 14.2151

Surface and Volume Properties
Accessible surface: 527.408	Positive charged surface: 345.602	Negative charged surface: 166.243	Volume: 291
Hydrophobic surface: 503.201	Hydrophilic surface: 24.207

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

MMs00092763
ASINEX-ZINC00209282