MMsINC Database Search


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MMsINC code: MMs01680108

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC12CCCc1c2cccc1

InChI:

InChI=1/C18H17N3O3/c22-15(14-8-4-10-19-14)11-21-16(23)18(20-17(21)24)9-3-6-12-5-1-2-7-13(12)18/h1-2,4-5,7-8,10,19H,3,6,9,11H2,(H,20,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6948 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.39864	SlogP: 2.29247	Reactive groups: 0

Topological Properties
Globularity: 0.0997417	Sterimol/B1: 2.44769	Sterimol/B2: 3.40841	Sterimol/B3: 4.77651
Sterimol/B4: 7.38203	Sterimol/L: 14.9695

Surface and Volume Properties
Accessible surface: 535.956	Positive charged surface: 306.214	Negative charged surface: 229.742	Volume: 298.625
Hydrophobic surface: 375.575	Hydrophilic surface: 160.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.