MMsINC Database Search


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MMsINC code: MMs01683483

Type: Neutral
Formula: C₂₃H₂₀N₄O₃

SMILES:

O=C(N(CC(=O)Nc1c2c(ccc1)cccc2)C)c1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C23H20N4O3/c1-27(23(30)17-9-11-18(12-10-17)25-21(28)13-14-24)15-22(29)26-20-8-4-6-16-5-2-3-7-19(16)20/h2-12H,13,15H2,1H3,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.523 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -5.76071	SlogP: 3.40268	Reactive groups: 0

Topological Properties
Globularity: 0.0204209	Sterimol/B1: 2.26902	Sterimol/B2: 2.71066	Sterimol/B3: 4.83395
Sterimol/B4: 6.59023	Sterimol/L: 22.986

Surface and Volume Properties
Accessible surface: 690.695	Positive charged surface: 406.288	Negative charged surface: 273.514	Volume: 378
Hydrophobic surface: 502.918	Hydrophilic surface: 187.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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.