MMsINC Database Search


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MMsINC code: MMs00312007

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O=C1Nc2cc(ccc2C=C1C[NH2+]CCc1ccccc1C)C

InChI:

InChI=1/C20H22N2O/c1-14-7-8-17-12-18(20(23)22-19(17)11-14)13-21-10-9-16-6-4-3-5-15(16)2/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1898 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.74454	SlogP: 2.44501	Reactive groups: 0

Topological Properties
Globularity: 0.033333	Sterimol/B1: 3.20685	Sterimol/B2: 3.47107	Sterimol/B3: 4.0651
Sterimol/B4: 4.6334	Sterimol/L: 19.872

Surface and Volume Properties
Accessible surface: 609.135	Positive charged surface: 385.382	Negative charged surface: 223.753	Volume: 326.25
Hydrophobic surface: 528.151	Hydrophilic surface: 80.984

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

search links for this molecule:

Parent related molecule:

MMs00312006
ASINEX-ZINC04160531