MMsINC Database Search


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MMsINC code: MMs01839916

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ccccc1C(=O)N(C)C

InChI:

InChI=1/C16H21N3O2/c1-10(2)16(3)15(21)17-13(18-16)11-8-6-7-9-12(11)14(20)19(4)5/h6-10H,1-5H3,(H,17,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.974 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.26003	SlogP: 1.6795	Reactive groups: 0

Topological Properties
Globularity: 0.0974798	Sterimol/B1: 2.5421	Sterimol/B2: 3.52241	Sterimol/B3: 4.82465
Sterimol/B4: 7.44047	Sterimol/L: 12.7244

Surface and Volume Properties
Accessible surface: 515.573	Positive charged surface: 356.966	Negative charged surface: 158.607	Volume: 288.125
Hydrophobic surface: 394.723	Hydrophilic surface: 120.85

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.