MMsINC Database Search


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MMsINC code: MMs03030483

Type: Ionized
Formula: C₁₈H₁₉N₂O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-21-13-7-8-16-15(11-13)14-9-10-19-17(18(14)20-16)12-5-3-2-4-6-12/h2-8,11,17,19-20H,9-10H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2636 kcal/mol

Physical Properties
Molecular Weight: 279.363 g/mol	logS: -3.54596	SlogP: 2.48087	Reactive groups: 0

Topological Properties
Globularity: 0.0743755	Sterimol/B1: 3.66026	Sterimol/B2: 3.72988	Sterimol/B3: 3.76523
Sterimol/B4: 6.29271	Sterimol/L: 15.9594

Surface and Volume Properties
Accessible surface: 531.524	Positive charged surface: 379.436	Negative charged surface: 145.68	Volume: 283.75
Hydrophobic surface: 465.449	Hydrophilic surface: 66.075

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:

MMs03030482
PUBCHEM-ZINC03638545