MMsINC Database Search


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MMsINC code: MMs00164631

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1cccc1CN(C(=O)c1cccnc1)CC1=Cc2c(NC1=O)c(ccc2)C

InChI:

InChI=1/C22H19N3O3/c1-15-5-2-6-16-11-18(21(26)24-20(15)16)13-25(14-19-8-4-10-28-19)22(27)17-7-3-9-23-12-17/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.428 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.48106	SlogP: 3.92752	Reactive groups: 0

Topological Properties
Globularity: 0.103545	Sterimol/B1: 2.11055	Sterimol/B2: 5.61279	Sterimol/B3: 5.69439
Sterimol/B4: 7.4567	Sterimol/L: 15.0258

Surface and Volume Properties
Accessible surface: 615.022	Positive charged surface: 359.841	Negative charged surface: 255.181	Volume: 353.125
Hydrophobic surface: 518.355	Hydrophilic surface: 96.667

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.