MMsINC Database Search


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MMsINC code: MMs01156907

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C25H23N3O/c1-18-13-14-23(19(2)15-18)28-24(16-22(27-28)21-11-7-4-8-12-21)25(29)26-17-20-9-5-3-6-10-20/h3-16H,17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4568 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.63531	SlogP: 5.35254	Reactive groups: 0

Topological Properties
Globularity: 0.0718831	Sterimol/B1: 2.4703	Sterimol/B2: 3.15661	Sterimol/B3: 4.77008
Sterimol/B4: 8.20995	Sterimol/L: 18.3813

Surface and Volume Properties
Accessible surface: 629.419	Positive charged surface: 369.949	Negative charged surface: 259.469	Volume: 387.875
Hydrophobic surface: 573.609	Hydrophilic surface: 55.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.