MMsINC Database Search


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MMsINC code: MMs02738089

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

o1cccc1CNC(=O)\C(=C\c1c2c(n(c1)Cc1ccccc1)cccc2)\C#N

InChI:

InChI=1/C24H19N3O2/c25-14-19(24(28)26-15-21-9-6-12-29-21)13-20-17-27(16-18-7-2-1-3-8-18)23-11-5-4-10-22(20)23/h1-13,17H,15-16H2,(H,26,28)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3603 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -5.89507	SlogP: 5.03878	Reactive groups: 0

Topological Properties
Globularity: 0.0516815	Sterimol/B1: 2.23565	Sterimol/B2: 2.61919	Sterimol/B3: 5.11533
Sterimol/B4: 9.73126	Sterimol/L: 18.3567

Surface and Volume Properties
Accessible surface: 667.782	Positive charged surface: 342.426	Negative charged surface: 320.048	Volume: 374.5
Hydrophobic surface: 536.389	Hydrophilic surface: 131.393

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.