MMsINC Database Search


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MMsINC code: MMs01130767

Type: Ionized
Formula: C₁₉H₂₀N₃O+

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1c1ccccc1)C[NH3+]

InChI:

InChI=1/C19H19N3O/c20-12-17(23)22-11-10-15-14-8-4-5-9-16(14)21-18(15)19(22)13-6-2-1-3-7-13/h1-9,19,21H,10-12,20H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1841 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -3.48658	SlogP: 1.97937	Reactive groups: 0

Topological Properties
Globularity: 0.135918	Sterimol/B1: 2.4574	Sterimol/B2: 3.05519	Sterimol/B3: 4.17474
Sterimol/B4: 8.90926	Sterimol/L: 14.4228

Surface and Volume Properties
Accessible surface: 557.43	Positive charged surface: 375.435	Negative charged surface: 176.522	Volume: 310.125
Hydrophobic surface: 434.256	Hydrophilic surface: 123.174

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

search links for this molecule:

Parent related molecule:

MMs01130766
COMGENEX-ZINC04219643