MMsINC Database Search


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MMsINC code: MMs01293619

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C(NNC=1CC(CC(C=1)(C)C)C)c1ccc(N)cc1

InChI:

InChI=1/C16H23N3O/c1-11-8-14(10-16(2,3)9-11)18-19-15(20)12-4-6-13(17)7-5-12/h4-7,10-11,18H,8-9,17H2,1-3H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.182 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -3.69588	SlogP: 2.8432	Reactive groups: 0

Topological Properties
Globularity: 0.0373393	Sterimol/B1: 3.09881	Sterimol/B2: 3.36159	Sterimol/B3: 3.71773
Sterimol/B4: 6.09597	Sterimol/L: 16.6915

Surface and Volume Properties
Accessible surface: 543.98	Positive charged surface: 357.396	Negative charged surface: 186.584	Volume: 284.875
Hydrophobic surface: 357.044	Hydrophilic surface: 186.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.