MMsINC Database Search


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MMsINC code: MMs03852749

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(Cc1ccccc1)c1cccnc1NC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C25H21N3O2/c29-25(27-22-15-8-7-14-21(22)20-12-5-2-6-13-20)28-24-23(16-9-17-26-24)30-18-19-10-3-1-4-11-19/h1-17H,18H2,(H2,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.686 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.54983	SlogP: 6.238	Reactive groups: 0

Topological Properties
Globularity: 0.0680556	Sterimol/B1: 3.04891	Sterimol/B2: 3.54234	Sterimol/B3: 4.7348
Sterimol/B4: 10.4981	Sterimol/L: 15.9683

Surface and Volume Properties
Accessible surface: 705.863	Positive charged surface: 419.203	Negative charged surface: 283.567	Volume: 389.625
Hydrophobic surface: 645.469	Hydrophilic surface: 60.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.