MMsINC Database Search


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MMsINC code: MMs00850256

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)NCc1ncccc1)C

InChI:

InChI=1/C18H19N3O3/c1-12-6-7-16-15(9-12)21(17(22)11-24-16)13(2)18(23)20-10-14-5-3-4-8-19-14/h3-9,13H,10-11H2,1-2H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.856 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.31658	SlogP: 2.08672	Reactive groups: 0

Topological Properties
Globularity: 0.0797059	Sterimol/B1: 2.1224	Sterimol/B2: 3.72015	Sterimol/B3: 4.06253
Sterimol/B4: 8.70681	Sterimol/L: 16.3997

Surface and Volume Properties
Accessible surface: 586.781	Positive charged surface: 380.588	Negative charged surface: 206.193	Volume: 311.125
Hydrophobic surface: 484.616	Hydrophilic surface: 102.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.