MMsINC Database Search


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MMsINC code: MMs03035861

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)NCc1ncccc1)C

InChI:

InChI=1/C18H17N3O3/c1-21-15-8-3-2-7-13(15)14(17(21)18(23)24)10-16(22)20-11-12-6-4-5-9-19-12/h2-9H,10-11H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8177 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -2.82184	SlogP: 1.42127	Reactive groups: 0

Topological Properties
Globularity: 0.0573898	Sterimol/B1: 2.24062	Sterimol/B2: 3.46805	Sterimol/B3: 3.55382
Sterimol/B4: 7.6049	Sterimol/L: 16.7185

Surface and Volume Properties
Accessible surface: 552.734	Positive charged surface: 334.667	Negative charged surface: 213.627	Volume: 306.625
Hydrophobic surface: 439.798	Hydrophilic surface: 112.936

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

MMs03035860
PUBCHEM-ZINC03660298