MMsINC Database Search


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MMsINC code: MMs03380957

Type: Ionized
Formula: C₂₀H₂₀NO+

SMILES:

Oc1ccc(cc1)C[NH2+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19NO/c22-19-13-11-16(12-14-19)15-21-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-22H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8698 kcal/mol

Physical Properties
Molecular Weight: 290.386 g/mol	logS: -4.27484	SlogP: 3.6071	Reactive groups: 0

Topological Properties
Globularity: 0.153236	Sterimol/B1: 2.31863	Sterimol/B2: 3.47277	Sterimol/B3: 4.27887
Sterimol/B4: 9.67753	Sterimol/L: 14.5139

Surface and Volume Properties
Accessible surface: 570.731	Positive charged surface: 332.464	Negative charged surface: 238.267	Volume: 311
Hydrophobic surface: 507.829	Hydrophilic surface: 62.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03380956
PUBCHEM-ZINC05768706