MMsINC Database Search


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MMsINC code: MMs00484232

Type: Neutral
Formula: C₁₈H₂₉N₃O₂

SMILES:

O=C(Nc1ccccc1)C(NC(=O)C(NC)C(C)C)CC(C)C

InChI:

InChI=1/C18H29N3O2/c1-12(2)11-15(21-18(23)16(19-5)13(3)4)17(22)20-14-9-7-6-8-10-14/h6-10,12-13,15-16,19H,11H2,1-5H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6178 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -3.81665	SlogP: 2.4	Reactive groups: 0

Topological Properties
Globularity: 0.0772535	Sterimol/B1: 2.05549	Sterimol/B2: 2.61259	Sterimol/B3: 4.30427
Sterimol/B4: 9.67169	Sterimol/L: 16.0336

Surface and Volume Properties
Accessible surface: 607.162	Positive charged surface: 423.573	Negative charged surface: 183.589	Volume: 337.375
Hydrophobic surface: 476.808	Hydrophilic surface: 130.354

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

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.