MMsINC Database Search


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MMsINC code: MMs00376639

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c2CC(CCc2nc(N)c1C#N)C

InChI:

InChI=1/C19H21N3O2/c1-11-4-6-15-13(8-11)18(14(10-20)19(21)22-15)12-5-7-16(23-2)17(9-12)24-3/h5,7,9,11H,4,6,8H2,1-3H3,(H2,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9921 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.64098	SlogP: 3.34442	Reactive groups: 0

Topological Properties
Globularity: 0.176209	Sterimol/B1: 1.969	Sterimol/B2: 3.76395	Sterimol/B3: 4.62532
Sterimol/B4: 9.51718	Sterimol/L: 13.8917

Surface and Volume Properties
Accessible surface: 572.568	Positive charged surface: 435.526	Negative charged surface: 135.832	Volume: 318.75
Hydrophobic surface: 402.427	Hydrophilic surface: 170.141

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.