MMsINC Database Search


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MMsINC code: MMs00334642

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1nccc(c1)C)c1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C16H17N3O2/c1-3-15(20)18-13-6-4-5-12(10-13)16(21)19-14-9-11(2)7-8-17-14/h4-10H,3H2,1-2H3,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5394 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.29313	SlogP: 2.99082	Reactive groups: 0

Topological Properties
Globularity: 0.0122696	Sterimol/B1: 2.43426	Sterimol/B2: 2.55629	Sterimol/B3: 3.15465
Sterimol/B4: 8.20476	Sterimol/L: 17.1672

Surface and Volume Properties
Accessible surface: 557.363	Positive charged surface: 365.698	Negative charged surface: 191.665	Volume: 276.625
Hydrophobic surface: 436.317	Hydrophilic surface: 121.046

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.