MMsINC Database Search


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MMsINC code: MMs03773500

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C25H19N3O/c1-17-6-5-7-19(14-17)22-15-24(28-25(27)23(22)16-26)18-10-12-21(13-11-18)29-20-8-3-2-4-9-20/h2-15H,1H3,(H2,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.243 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -7.588	SlogP: 5.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0442584	Sterimol/B1: 2.51574	Sterimol/B2: 3.85114	Sterimol/B3: 5.04449
Sterimol/B4: 7.55552	Sterimol/L: 19.5664

Surface and Volume Properties
Accessible surface: 670.477	Positive charged surface: 368.401	Negative charged surface: 292.891	Volume: 375
Hydrophobic surface: 535.671	Hydrophilic surface: 134.806

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.