MMsINC Database Search


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MMsINC code: MMs01348877

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O=C(C([NH+](C)C)Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-21(2)18(12-14-8-4-3-5-9-14)19(22)16-13-20-17-11-7-6-10-15(16)17/h3-11,13,18,20H,12H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9366 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.68256	SlogP: 2.10637	Reactive groups: 0

Topological Properties
Globularity: 0.0943555	Sterimol/B1: 2.17063	Sterimol/B2: 2.7791	Sterimol/B3: 5.71946
Sterimol/B4: 6.56311	Sterimol/L: 16.4382

Surface and Volume Properties
Accessible surface: 547.058	Positive charged surface: 348.164	Negative charged surface: 193.15	Volume: 310.625
Hydrophobic surface: 452.949	Hydrophilic surface: 94.109

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: 1

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Parent related molecule:

MMs01348876
ENAMINE-ZINC03282657