MMsINC Database Search


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MMsINC code: MMs01375191

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2358 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.2463	SlogP: 1.67842	Reactive groups: 0

Topological Properties
Globularity: 0.0261796	Sterimol/B1: 2.85374	Sterimol/B2: 3.69688	Sterimol/B3: 3.95179
Sterimol/B4: 4.96452	Sterimol/L: 19.426

Surface and Volume Properties
Accessible surface: 590.599	Positive charged surface: 345.779	Negative charged surface: 244.82	Volume: 303.75
Hydrophobic surface: 436.912	Hydrophilic surface: 153.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.