MMsINC Database Search


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MMsINC code: MMs01453239

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-4-18(5-2)13(20)11-19-14(21)16(3,17-15(19)22)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3,(H,17,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5453 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.8506	SlogP: 1.6335	Reactive groups: 0

Topological Properties
Globularity: 0.102212	Sterimol/B1: 3.08472	Sterimol/B2: 3.11436	Sterimol/B3: 4.3096
Sterimol/B4: 6.67014	Sterimol/L: 13.7564

Surface and Volume Properties
Accessible surface: 544.647	Positive charged surface: 340.773	Negative charged surface: 203.874	Volume: 294.875
Hydrophobic surface: 381.133	Hydrophilic surface: 163.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.