MMsINC Database Search


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MMsINC code: MMs03212183

Type: Ionized
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1cc2c(nc3c(c2)cccc3)cc1

InChI:

InChI=1/C18H19N3O/c1-21(2)10-9-19-18(22)14-7-8-17-15(12-14)11-13-5-3-4-6-16(13)20-17/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2102 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -3.83973	SlogP: 1.2623	Reactive groups: 0

Topological Properties
Globularity: 0.0244168	Sterimol/B1: 2.78148	Sterimol/B2: 2.93973	Sterimol/B3: 3.97663
Sterimol/B4: 6.0094	Sterimol/L: 19.0823

Surface and Volume Properties
Accessible surface: 567.153	Positive charged surface: 392.002	Negative charged surface: 164.598	Volume: 302.75
Hydrophobic surface: 441.604	Hydrophilic surface: 125.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03212182
PUBCHEM-ZINC05140443