MMsINC Database Search


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MMsINC code: MMs01908440

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-3-19(23)22(17-10-8-14(2)9-11-17)13-16-12-15-6-4-5-7-18(15)21-20(16)24/h4-12H,3,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9535 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.79827	SlogP: 3.77372	Reactive groups: 0

Topological Properties
Globularity: 0.129598	Sterimol/B1: 2.04742	Sterimol/B2: 2.29239	Sterimol/B3: 5.30185
Sterimol/B4: 9.73984	Sterimol/L: 14.298

Surface and Volume Properties
Accessible surface: 570.738	Positive charged surface: 366.031	Negative charged surface: 204.707	Volume: 321
Hydrophobic surface: 471.04	Hydrophilic surface: 99.698

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.