MMsINC Database Search


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MMsINC code: MMs01457656

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-4-16(12-8-6-5-7-9-12)14(21)19(15(22)18-16)10-13(20)17-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,17,20)(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9435 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.15836	SlogP: 1.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0931016	Sterimol/B1: 2.54603	Sterimol/B2: 4.04036	Sterimol/B3: 4.15942
Sterimol/B4: 6.78333	Sterimol/L: 16.2939

Surface and Volume Properties
Accessible surface: 544.042	Positive charged surface: 343.065	Negative charged surface: 200.977	Volume: 297.375
Hydrophobic surface: 375.254	Hydrophilic surface: 168.788

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.