MMsINC Database Search


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MMsINC code: MMs02158063

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NN

InChI:

InChI=1/C14H21N3O3/c1-14(2,3)20-13(19)16-11(12(18)17-15)9-10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3876 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -2.90942	SlogP: 1.11227	Reactive groups: 0

Topological Properties
Globularity: 0.131695	Sterimol/B1: 3.14832	Sterimol/B2: 3.96407	Sterimol/B3: 5.51386
Sterimol/B4: 7.39903	Sterimol/L: 12.3252

Surface and Volume Properties
Accessible surface: 544.793	Positive charged surface: 343.523	Negative charged surface: 201.27	Volume: 277.875
Hydrophobic surface: 342.32	Hydrophilic surface: 202.473

Pharmacophoric Properties
Hydrogen bond donors: 3	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.