MMsINC Database Search


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MMsINC code: MMs03775920

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=C(\C(=O)Nc1c2c(nccc2)ccc1)/C#N

InChI:

InChI=1/C23H20N4O2/c24-16-18(15-17-6-8-19(9-7-17)27-11-13-29-14-12-27)23(28)26-22-5-1-4-21-20(22)3-2-10-25-21/h1-10,15H,11-14H2,(H,26,28)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.77 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.05508	SlogP: 3.61708	Reactive groups: 0

Topological Properties
Globularity: 0.0692137	Sterimol/B1: 2.23761	Sterimol/B2: 3.15223	Sterimol/B3: 5.7727
Sterimol/B4: 8.72693	Sterimol/L: 17.4939

Surface and Volume Properties
Accessible surface: 644.684	Positive charged surface: 428.729	Negative charged surface: 210.993	Volume: 369
Hydrophobic surface: 513.141	Hydrophilic surface: 131.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.