MMsINC Database Search


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MMsINC code: MMs02083283

Type: Neutral
Formula: C₁₃H₁₉N₃O₃

SMILES:

O(CCNC(=O)C(=O)Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C13H19N3O3/c1-16(2)11-6-4-10(5-7-11)15-13(18)12(17)14-8-9-19-3/h4-7H,8-9H2,1-3H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5062 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -1.82959	SlogP: 0.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0304509	Sterimol/B1: 2.23081	Sterimol/B2: 2.55397	Sterimol/B3: 4.12913
Sterimol/B4: 6.12785	Sterimol/L: 17.7194

Surface and Volume Properties
Accessible surface: 533.429	Positive charged surface: 425.002	Negative charged surface: 108.427	Volume: 261.625
Hydrophobic surface: 431.75	Hydrophilic surface: 101.679

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