MMsINC Database Search


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MMsINC code: MMs02196157

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C17H23N3O2/c1-10(2)17(5)16(22)19-14(20-17)12-8-6-7-9-13(12)15(21)18-11(3)4/h6-11H,1-5H3,(H,18,21)(H,19,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5655 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -4.02044	SlogP: 2.1159	Reactive groups: 0

Topological Properties
Globularity: 0.0829026	Sterimol/B1: 3.36401	Sterimol/B2: 3.46841	Sterimol/B3: 4.12262
Sterimol/B4: 8.30169	Sterimol/L: 13.9895

Surface and Volume Properties
Accessible surface: 536.367	Positive charged surface: 333.476	Negative charged surface: 202.892	Volume: 305.875
Hydrophobic surface: 372.562	Hydrophilic surface: 163.805

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.