MMsINC Database Search


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MMsINC code: MMs02222151

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

O=C(NC(C)C)c1ccc(cc1)CNC(=O)NC

InChI:

InChI=1/C13H19N3O2/c1-9(2)16-12(17)11-6-4-10(5-7-11)8-15-13(18)14-3/h4-7,9H,8H2,1-3H3,(H,16,17)(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.7041 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -2.17278	SlogP: 1.5202	Reactive groups: 1

Topological Properties
Globularity: 0.041155	Sterimol/B1: 3.02006	Sterimol/B2: 3.38932	Sterimol/B3: 3.51394
Sterimol/B4: 4.50854	Sterimol/L: 17.3728

Surface and Volume Properties
Accessible surface: 524.868	Positive charged surface: 372.495	Negative charged surface: 152.373	Volume: 252.875
Hydrophobic surface: 361.354	Hydrophilic surface: 163.514

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.