MMsINC Database Search


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MMsINC code: MMs02095750

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C16H23N3O2/c1-16(2,3)19-15(20)17-8-7-11-10-18-14-6-5-12(21-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2427 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.75561	SlogP: 2.81667	Reactive groups: 1

Topological Properties
Globularity: 0.0495307	Sterimol/B1: 2.13313	Sterimol/B2: 4.70161	Sterimol/B3: 4.91982
Sterimol/B4: 6.11202	Sterimol/L: 16.5548

Surface and Volume Properties
Accessible surface: 576.632	Positive charged surface: 413.535	Negative charged surface: 158.246	Volume: 296.375
Hydrophobic surface: 412.763	Hydrophilic surface: 163.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.