MMsINC Database Search


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MMsINC code: MMs01794150

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1C(=O)C2(N(CCc3c2[nH]c2c3cccc2)C1=O)C

InChI:

InChI=1/C22H21N3O3/c1-22-19-17(16-5-3-4-6-18(16)23-19)11-12-25(22)21(27)24(20(22)26)13-14-7-9-15(28-2)10-8-14/h3-10,23H,11-13H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5582 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.46858	SlogP: 3.99007	Reactive groups: 0

Topological Properties
Globularity: 0.218604	Sterimol/B1: 2.41564	Sterimol/B2: 3.51121	Sterimol/B3: 5.32433
Sterimol/B4: 8.70814	Sterimol/L: 14.3363

Surface and Volume Properties
Accessible surface: 614.237	Positive charged surface: 401.185	Negative charged surface: 207.639	Volume: 355.75
Hydrophobic surface: 515.567	Hydrophilic surface: 98.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.