MMsINC Database Search


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MMsINC code: MMs01456533

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C1N(CC(=O)NCC)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C14H17N3O3/c1-3-15-11(18)9-17-12(19)14(2,16-13(17)20)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,18)(H,16,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2141 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.62938	SlogP: 0.9012	Reactive groups: 0

Topological Properties
Globularity: 0.0760161	Sterimol/B1: 3.89905	Sterimol/B2: 3.94754	Sterimol/B3: 4.0272
Sterimol/B4: 4.27283	Sterimol/L: 16.4394

Surface and Volume Properties
Accessible surface: 506.903	Positive charged surface: 319.535	Negative charged surface: 187.368	Volume: 262.375
Hydrophobic surface: 337.812	Hydrophilic surface: 169.091

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.