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MMsINC code: MMs03228774

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

O=C(NC(CC(C)C)C(=O)N)C(N)Cc1ccccc1

InChI:

InChI=1/C15H23N3O2/c1-10(2)8-13(14(17)19)18-15(20)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H2,17,19)(H,18,20)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5859 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -3.12182	SlogP: 0.57257	Reactive groups: 0

Topological Properties
Globularity: 0.10069	Sterimol/B1: 2.32318	Sterimol/B2: 3.39349	Sterimol/B3: 4.06094
Sterimol/B4: 7.36387	Sterimol/L: 14.5913

Surface and Volume Properties
Accessible surface: 539.096	Positive charged surface: 340.219	Negative charged surface: 198.877	Volume: 283.75
Hydrophobic surface: 328.878	Hydrophilic surface: 210.218

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

MMs03228775
PUBCHEM-ZINC05260847