MMsINC Database Search


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MMsINC code: MMs03018844

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O=C(C(C[NH+](C)C)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-21(2)13-17(14-8-4-3-5-9-14)19(22)16-12-20-18-11-7-6-10-15(16)18/h3-12,17,20H,13H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.252 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.55712	SlogP: 2.2789	Reactive groups: 0

Topological Properties
Globularity: 0.168289	Sterimol/B1: 2.13145	Sterimol/B2: 3.03268	Sterimol/B3: 6.14724
Sterimol/B4: 7.50963	Sterimol/L: 15.2673

Surface and Volume Properties
Accessible surface: 556.268	Positive charged surface: 366.252	Negative charged surface: 184.132	Volume: 308.75
Hydrophobic surface: 449.425	Hydrophilic surface: 106.843

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:

MMs03018843
PUBCHEM-ZINC03600863