MMsINC Database Search


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MMsINC code: MMs00335523

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

o1nc(nc1CCCC(=O)NC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O2/c1-11(2)17-14(20)5-4-6-15-18-16(19-21-15)13-9-7-12(3)8-10-13/h7-11H,4-6H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8809 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -4.60336	SlogP: 2.89229	Reactive groups: 0

Topological Properties
Globularity: 0.0297405	Sterimol/B1: 2.74138	Sterimol/B2: 3.05283	Sterimol/B3: 3.50514
Sterimol/B4: 5.88608	Sterimol/L: 19.8388

Surface and Volume Properties
Accessible surface: 589.739	Positive charged surface: 383.59	Negative charged surface: 206.149	Volume: 292.25
Hydrophobic surface: 458.179	Hydrophilic surface: 131.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.