MMsINC Database Search


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MMsINC code: MMs00996862

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)NCCC=1CCCCC=1)c1ncccc1

InChI:

InChI=1/C22H21N3O3/c26-20(24-13-11-15-6-2-1-3-7-15)16-9-10-17-18(14-16)22(28)25(21(17)27)19-8-4-5-12-23-19/h4-6,8-10,12,14H,1-3,7,11,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2861 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.92519	SlogP: 3.5025	Reactive groups: 0

Topological Properties
Globularity: 0.0182103	Sterimol/B1: 3.39588	Sterimol/B2: 3.49256	Sterimol/B3: 3.7837
Sterimol/B4: 4.85143	Sterimol/L: 22.5956

Surface and Volume Properties
Accessible surface: 658.055	Positive charged surface: 424.609	Negative charged surface: 233.446	Volume: 359.875
Hydrophobic surface: 512.792	Hydrophilic surface: 145.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.