MMsINC Database Search


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MMsINC code: MMs02409223

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(N(O)C1CCCCC1C#N)Nc1ccc(cc1)C

InChI:

InChI=1/C15H19N3O2/c1-11-6-8-13(9-7-11)17-15(19)18(20)14-5-3-2-4-12(14)10-16/h6-9,12,14,20H,2-5H2,1H3,(H,17,19)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.004 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.10872	SlogP: 3.3005	Reactive groups: 0

Topological Properties
Globularity: 0.0558733	Sterimol/B1: 3.01015	Sterimol/B2: 3.38209	Sterimol/B3: 3.73188
Sterimol/B4: 5.52047	Sterimol/L: 15.9949

Surface and Volume Properties
Accessible surface: 515.915	Positive charged surface: 322.422	Negative charged surface: 193.493	Volume: 269.125
Hydrophobic surface: 400.441	Hydrophilic surface: 115.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.