MMsINC Database Search


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MMsINC code: MMs01108699

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c2c(nc(N)c1C#N)C(CCC2)C

InChI:

InChI=1/C19H21N3O2/c1-11-5-4-6-13-17(14(10-20)19(21)22-18(11)13)12-7-8-15(23-2)16(9-12)24-3/h7-9,11H,4-6H2,1-3H3,(H2,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3251 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.32753	SlogP: 3.65945	Reactive groups: 0

Topological Properties
Globularity: 0.143584	Sterimol/B1: 3.21832	Sterimol/B2: 4.25759	Sterimol/B3: 4.77179
Sterimol/B4: 6.05612	Sterimol/L: 15.2295

Surface and Volume Properties
Accessible surface: 569.513	Positive charged surface: 436.05	Negative charged surface: 131.78	Volume: 320.25
Hydrophobic surface: 406.314	Hydrophilic surface: 163.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.