MMsINC Database Search


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MMsINC code: MMs00646273

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

Oc1ccccc1NC(=O)\C(=C\c1c2c(n(c1)Cc1ccccc1)cccc2)\C#N

InChI:

InChI=1/C25H19N3O2/c26-15-19(25(30)27-22-11-5-7-13-24(22)29)14-20-17-28(16-18-8-2-1-3-9-18)23-12-6-4-10-21(20)23/h1-14,17,29H,16H2,(H,27,30)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.727 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -5.83751	SlogP: 5.20728	Reactive groups: 0

Topological Properties
Globularity: 0.0411515	Sterimol/B1: 2.26647	Sterimol/B2: 3.05287	Sterimol/B3: 5.62766
Sterimol/B4: 9.07618	Sterimol/L: 19.3208

Surface and Volume Properties
Accessible surface: 679.493	Positive charged surface: 356.938	Negative charged surface: 316.715	Volume: 384
Hydrophobic surface: 532.5	Hydrophilic surface: 146.993

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.