MMsINC Database Search


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MMsINC code: MMs01793899

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)CC1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H19N3O2/c26-21-11-17(18-13-24-20-8-4-2-6-16(18)20)22(27)25(21)10-9-14-12-23-19-7-3-1-5-15(14)19/h1-8,12-13,17,23-24H,9-11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5514 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.18829	SlogP: 3.73437	Reactive groups: 0

Topological Properties
Globularity: 0.0555085	Sterimol/B1: 2.59913	Sterimol/B2: 3.59087	Sterimol/B3: 4.2809
Sterimol/B4: 6.30214	Sterimol/L: 19.5895

Surface and Volume Properties
Accessible surface: 621.389	Positive charged surface: 345.042	Negative charged surface: 266.242	Volume: 344.125
Hydrophobic surface: 470.153	Hydrophilic surface: 151.236

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