MMsINC Database Search


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MMsINC code: MMs00568811

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)CCC)C

InChI:

InChI=1/C16H19N3O3/c1-3-8-19-9-12-13(15(19)21)14(17-16(22)18(12)2)10-4-6-11(20)7-5-10/h4-7,14,20H,3,8-9H2,1-2H3,(H,17,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8329 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.37849	SlogP: 1.6901	Reactive groups: 0

Topological Properties
Globularity: 0.110583	Sterimol/B1: 2.97752	Sterimol/B2: 3.71638	Sterimol/B3: 3.74243
Sterimol/B4: 8.32236	Sterimol/L: 14.6423

Surface and Volume Properties
Accessible surface: 532.668	Positive charged surface: 373.555	Negative charged surface: 159.113	Volume: 288.125
Hydrophobic surface: 367.479	Hydrophilic surface: 165.189

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.