MMsINC Database Search


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MMsINC code: MMs03802620

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1NC(c2c3n(ccc3c3cc([nH]c3c12)C(OCC)=O)Cc1ccccc1)C

InChI:

InChI=1/C22H21N3O3/c1-3-27-22(26)17-11-16-15-9-10-25(12-14-7-5-4-6-8-14)20(15)18-13(2)24-28-21(18)19(16)23-17/h4-11,13,23-24H,3,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3716 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.68573	SlogP: 4.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0381249	Sterimol/B1: 3.57837	Sterimol/B2: 3.67323	Sterimol/B3: 4.48521
Sterimol/B4: 5.89863	Sterimol/L: 20.1553

Surface and Volume Properties
Accessible surface: 651.87	Positive charged surface: 402.873	Negative charged surface: 237.386	Volume: 360
Hydrophobic surface: 482.991	Hydrophilic surface: 168.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.