MMsINC Database Search


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MMsINC code: MMs00908817

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1C

InChI:

InChI=1/C25H23N3O2/c1-17-9-3-6-12-21(17)27-24-15-20(19-11-5-7-13-22(19)28-24)25(29)26-16-18-10-4-8-14-23(18)30-2/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)=116.709 kcal/mol

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

Topological Properties
Globularity: 0.0995177	Sterimol/B1: 2.17068	Sterimol/B2: 3.16047	Sterimol/B3: 6.36767
Sterimol/B4: 11.2787	Sterimol/L: 16.9184

Surface and Volume Properties
Accessible surface: 696.027	Positive charged surface: 434.51	Negative charged surface: 256.649	Volume: 393.5
Hydrophobic surface: 630.935	Hydrophilic surface: 65.092

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.