MMsINC Database Search


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MMsINC code: MMs00966518

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(OC)ccc1NC1N(C(=O)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O3/c1-14-8-11-20(23-13-14)25-21(16-6-4-5-7-17(16)22(25)26)24-18-10-9-15(27-2)12-19(18)28-3/h4-13,21,24H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.694 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.15716	SlogP: 4.27382	Reactive groups: 0

Topological Properties
Globularity: 0.177132	Sterimol/B1: 2.17979	Sterimol/B2: 3.51877	Sterimol/B3: 6.2966
Sterimol/B4: 10.4512	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 638.925	Positive charged surface: 441.494	Negative charged surface: 197.431	Volume: 360
Hydrophobic surface: 563.837	Hydrophilic surface: 75.088

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