MMsINC Database Search


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MMsINC code: MMs01539737

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C15H19N3O3/c1-10-4-6-15(7-5-10)13(20)18(14(21)17-15)9-12(19)11-3-2-8-16-11/h2-3,8,10,16H,4-7,9H2,1H3,(H,17,21)/t10-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8112 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.71624	SlogP: 1.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0527856	Sterimol/B1: 3.44883	Sterimol/B2: 3.9581	Sterimol/B3: 4.00378
Sterimol/B4: 4.3183	Sterimol/L: 16.7165

Surface and Volume Properties
Accessible surface: 511.92	Positive charged surface: 312.874	Negative charged surface: 199.045	Volume: 271.125
Hydrophobic surface: 326.278	Hydrophilic surface: 185.642

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.