MMsINC Database Search


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MMsINC code: MMs00180326

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(OC)cc1

InChI:

InChI=1/C19H21N3O2/c1-22-18(15-6-10-17(24-3)11-7-15)13-21-19(22)20-12-14-4-8-16(23-2)9-5-14/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.903 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.54515	SlogP: 4.342	Reactive groups: 0

Topological Properties
Globularity: 0.0323984	Sterimol/B1: 2.73727	Sterimol/B2: 3.29179	Sterimol/B3: 4.01719
Sterimol/B4: 5.96416	Sterimol/L: 20.8322

Surface and Volume Properties
Accessible surface: 611.417	Positive charged surface: 455.804	Negative charged surface: 155.613	Volume: 323
Hydrophobic surface: 549.83	Hydrophilic surface: 61.587

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.