MMsINC Database Search


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MMsINC code: MMs02483129

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C(N1C=Cc2c(C1C#N)c(c1c([nH]c3c1cccc3)c2C)C)c1ccccc1

InChI:

InChI=1/C25H19N3O/c1-15-18-12-13-28(25(29)17-8-4-3-5-9-17)21(14-26)22(18)16(2)23-19-10-6-7-11-20(19)27-24(15)23/h3-13,21,27H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.829 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -6.73623	SlogP: 5.72482	Reactive groups: 0

Topological Properties
Globularity: 0.0622089	Sterimol/B1: 1.969	Sterimol/B2: 3.99271	Sterimol/B3: 4.76653
Sterimol/B4: 7.70179	Sterimol/L: 18.206

Surface and Volume Properties
Accessible surface: 612.876	Positive charged surface: 306.489	Negative charged surface: 295.97	Volume: 367.625
Hydrophobic surface: 502.991	Hydrophilic surface: 109.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.