MMsINC Database Search


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MMsINC code: MMs02857633

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCC)c1ccc(cc1C)-c1nn(cc1C=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6909 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.67991	SlogP: 4.44902	Reactive groups: 1

Topological Properties
Globularity: 0.0225066	Sterimol/B1: 2.51289	Sterimol/B2: 4.29525	Sterimol/B3: 5.21823
Sterimol/B4: 5.65397	Sterimol/L: 19.7602

Surface and Volume Properties
Accessible surface: 615.351	Positive charged surface: 362.6	Negative charged surface: 252.751	Volume: 326
Hydrophobic surface: 501.31	Hydrophilic surface: 114.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.