MMsINC Database Search


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MMsINC code: MMs00964500

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.456 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.02988	SlogP: 5.49182	Reactive groups: 0

Topological Properties
Globularity: 0.039085	Sterimol/B1: 2.18587	Sterimol/B2: 2.57013	Sterimol/B3: 4.97564
Sterimol/B4: 11.4701	Sterimol/L: 18.2879

Surface and Volume Properties
Accessible surface: 700.865	Positive charged surface: 438.06	Negative charged surface: 257.938	Volume: 393.5
Hydrophobic surface: 625.682	Hydrophilic surface: 75.183

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.