MMsINC Database Search


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MMsINC code: MMs01025240

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NCc2ccccc2)C(=O)C1c1ccccc1

InChI:

InChI=1/C22H19N3O3/c26-19(24-14-16-8-3-1-4-9-16)15-25-21-18(12-7-13-23-21)28-20(22(25)27)17-10-5-2-6-11-17/h1-13,20H,14-15H2,(H,24,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.102 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.44169	SlogP: 3.2266	Reactive groups: 0

Topological Properties
Globularity: 0.109333	Sterimol/B1: 4.29698	Sterimol/B2: 4.4324	Sterimol/B3: 5.7374
Sterimol/B4: 5.94523	Sterimol/L: 16.3579

Surface and Volume Properties
Accessible surface: 630.725	Positive charged surface: 389.61	Negative charged surface: 241.115	Volume: 355.125
Hydrophobic surface: 539.347	Hydrophilic surface: 91.378

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.