MMsINC Database Search


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MMsINC code: MMs03623801

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C(=O)C(NC(=O)NCc1ncccc1)Cc1ccccc1)C

InChI:

InChI=1/C17H19N3O3/c1-23-16(21)15(11-13-7-3-2-4-8-13)20-17(22)19-12-14-9-5-6-10-18-14/h2-10,15H,11-12H2,1H3,(H2,19,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4397 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.50455	SlogP: 1.93147	Reactive groups: 1

Topological Properties
Globularity: 0.0680351	Sterimol/B1: 2.06318	Sterimol/B2: 3.30015	Sterimol/B3: 3.71252
Sterimol/B4: 10.8869	Sterimol/L: 15.0556

Surface and Volume Properties
Accessible surface: 604.941	Positive charged surface: 400.397	Negative charged surface: 204.544	Volume: 306.125
Hydrophobic surface: 504.344	Hydrophilic surface: 100.597

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.