MMsINC Database Search


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MMsINC code: MMs00776132

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O(CCOc1ccccc1)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.115 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.16574	SlogP: 5.08488	Reactive groups: 0

Topological Properties
Globularity: 0.0525856	Sterimol/B1: 2.48501	Sterimol/B2: 3.47076	Sterimol/B3: 3.72646
Sterimol/B4: 11.814	Sterimol/L: 15.5728

Surface and Volume Properties
Accessible surface: 701.563	Positive charged surface: 399.107	Negative charged surface: 302.456	Volume: 374.125
Hydrophobic surface: 605.914	Hydrophilic surface: 95.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.