MMsINC Database Search


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MMsINC code: MMs01559775

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1)C)Cn1c2c(nc1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C24H21N3O/c1-18-8-7-11-20(16-18)25-24(28)17-27-22-13-6-5-12-21(22)26-23(27)15-14-19-9-3-2-4-10-19/h2-16H,17H2,1H3,(H,25,28)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4987 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.24804	SlogP: 5.42022	Reactive groups: 0

Topological Properties
Globularity: 0.0827778	Sterimol/B1: 3.53372	Sterimol/B2: 4.38087	Sterimol/B3: 4.93759
Sterimol/B4: 10.115	Sterimol/L: 17.0351

Surface and Volume Properties
Accessible surface: 676.178	Positive charged surface: 376.182	Negative charged surface: 299.996	Volume: 374.625
Hydrophobic surface: 624.183	Hydrophilic surface: 51.995

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.