MMsINC Database Search


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MMsINC code: MMs01160621

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1n(c(C)c(c1)C(=O)NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-18-23(25(29)27-17-19-8-7-13-26-16-19)15-24(20-9-6-12-22(14-20)30-2)28(18)21-10-4-3-5-11-21/h3-16H,17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.072 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -4.96081	SlogP: 5.05272	Reactive groups: 0

Topological Properties
Globularity: 0.0535583	Sterimol/B1: 1.969	Sterimol/B2: 3.45902	Sterimol/B3: 3.80495
Sterimol/B4: 11.9202	Sterimol/L: 17.3031

Surface and Volume Properties
Accessible surface: 694.037	Positive charged surface: 457.666	Negative charged surface: 236.371	Volume: 394.5
Hydrophobic surface: 620.871	Hydrophilic surface: 73.166

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.