MMsINC Database Search


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MMsINC code: MMs02612304

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C)c1nc(nc(OC)c1)-c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C23H25N3O3/c1-23(2,3)17-10-6-16(7-11-17)22(27)24-18-12-8-15(9-13-18)21-25-19(28-4)14-20(26-21)29-5/h6-14H,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4555 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -7.68625	SlogP: 4.7106	Reactive groups: 0

Topological Properties
Globularity: 0.0180662	Sterimol/B1: 2.52797	Sterimol/B2: 4.17624	Sterimol/B3: 4.95157
Sterimol/B4: 6.82126	Sterimol/L: 20.5485

Surface and Volume Properties
Accessible surface: 703.02	Positive charged surface: 469.212	Negative charged surface: 227.978	Volume: 389.125
Hydrophobic surface: 559.009	Hydrophilic surface: 144.011

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.