MMsINC Database Search


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MMsINC code: MMs00971511

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccccc1CNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C22H21N3O3/c1-24-18(21(26)23-13-14-8-4-7-11-19(14)28-3)12-16-20(24)15-9-5-6-10-17(15)25(2)22(16)27/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.908 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.45312	SlogP: 3.8463	Reactive groups: 0

Topological Properties
Globularity: 0.0872177	Sterimol/B1: 3.93294	Sterimol/B2: 4.66016	Sterimol/B3: 4.86526
Sterimol/B4: 6.76755	Sterimol/L: 16.4904

Surface and Volume Properties
Accessible surface: 632.732	Positive charged surface: 414.406	Negative charged surface: 218.326	Volume: 357.625
Hydrophobic surface: 533.948	Hydrophilic surface: 98.784

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.