MMsINC Database Search


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MMsINC code: MMs01559034

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C/c1ccc(N(C)C)cc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C25H23N3O2/c1-28(2)19-12-8-17(9-13-19)16-21(24(29)18-10-14-20(30-3)15-11-18)25-26-22-6-4-5-7-23(22)27-25/h4-16H,1-3H3,(H,26,27)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.381 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.97031	SlogP: 5.061	Reactive groups: 1

Topological Properties
Globularity: 0.058888	Sterimol/B1: 3.47365	Sterimol/B2: 3.97405	Sterimol/B3: 4.29139
Sterimol/B4: 9.54903	Sterimol/L: 18.2449

Surface and Volume Properties
Accessible surface: 687.289	Positive charged surface: 461.219	Negative charged surface: 226.07	Volume: 395.75
Hydrophobic surface: 621.077	Hydrophilic surface: 66.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.