MMsINC Database Search


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MMsINC code: MMs03806854

Type: Ionized
Formula: C₂₀H₂₂NO+

SMILES:

OC(CC[NH2+]Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21NO/c22-20(12-13-21-15-16-6-2-1-3-7-16)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20-22H,12-13,15H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6512 kcal/mol

Physical Properties
Molecular Weight: 292.402 g/mol	logS: -4.746	SlogP: 3.3888	Reactive groups: 0

Topological Properties
Globularity: 0.0759052	Sterimol/B1: 2.65466	Sterimol/B2: 3.18014	Sterimol/B3: 4.90766
Sterimol/B4: 5.61232	Sterimol/L: 18.5777

Surface and Volume Properties
Accessible surface: 596.679	Positive charged surface: 373.405	Negative charged surface: 212.59	Volume: 313.875
Hydrophobic surface: 527.65	Hydrophilic surface: 69.029

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:

MMs03806853
PUBCHEM-ZINC06580049