MMsINC Database Search


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MMsINC code: MMs02695255

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1C)c1ncccc1

InChI:

InChI=1/C22H19N3O/c1-15-7-2-3-9-18(15)25-21(19-10-4-5-13-23-19)17-12-11-16-8-6-14-24-20(16)22(17)26/h2-14,21,25-26H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.727 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -3.99898	SlogP: 4.94082	Reactive groups: 0

Topological Properties
Globularity: 0.173143	Sterimol/B1: 2.3802	Sterimol/B2: 2.43956	Sterimol/B3: 5.83143
Sterimol/B4: 9.11179	Sterimol/L: 15.966

Surface and Volume Properties
Accessible surface: 599.942	Positive charged surface: 368.808	Negative charged surface: 225.461	Volume: 340.75
Hydrophobic surface: 540.908	Hydrophilic surface: 59.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.