MMsINC Database Search


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MMsINC code: MMs00962053

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccc(OC)cc1NC1N(C(=O)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C22H21N3O3/c1-14-10-11-23-20(12-14)25-21(16-6-4-5-7-17(16)22(25)26)24-18-13-15(27-2)8-9-19(18)28-3/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.321 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.47061	SlogP: 4.27382	Reactive groups: 0

Topological Properties
Globularity: 0.253782	Sterimol/B1: 2.04014	Sterimol/B2: 3.71414	Sterimol/B3: 7.00535
Sterimol/B4: 11.3368	Sterimol/L: 14.8872

Surface and Volume Properties
Accessible surface: 643.651	Positive charged surface: 446.819	Negative charged surface: 196.832	Volume: 358.625
Hydrophobic surface: 569.245	Hydrophilic surface: 74.406

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.