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MMsINC code: MMs00039614

Type: Ionized
Formula: C₁₈H₁₈N₃O₂+

SMILES:

O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1C([NH3+])CC2

InChI:

InChI=1/C18H17N3O2/c19-14-8-9-21-16(14)17(22)20-15-7-6-12(10-13(15)18(21)23)11-4-2-1-3-5-11/h1-7,10,14,16H,8-9,19H2,(H,20,22)/p+1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9909 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -4.21991	SlogP: 1.1307	Reactive groups: 0

Topological Properties
Globularity: 0.0647622	Sterimol/B1: 2.9718	Sterimol/B2: 3.63652	Sterimol/B3: 3.6948
Sterimol/B4: 5.61365	Sterimol/L: 16.2561

Surface and Volume Properties
Accessible surface: 536.303	Positive charged surface: 353.321	Negative charged surface: 178.524	Volume: 294.625
Hydrophobic surface: 383.899	Hydrophilic surface: 152.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00039613
ANALYTICONDISCOVERY-ZINC08296891