MMsINC Database Search


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MMsINC code: MMs02660998

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1ccccc1NC(=O)c1ccccc1N=C1CCCCC1

InChI:

InChI=1/C20H22N2O2/c1-24-19-14-8-7-13-18(19)22-20(23)16-11-5-6-12-17(16)21-15-9-3-2-4-10-15/h5-8,11-14H,2-4,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.176 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.69233	SlogP: 4.9841	Reactive groups: 0

Topological Properties
Globularity: 0.112588	Sterimol/B1: 2.3436	Sterimol/B2: 5.37206	Sterimol/B3: 5.63886
Sterimol/B4: 5.88491	Sterimol/L: 14.7855

Surface and Volume Properties
Accessible surface: 587.867	Positive charged surface: 409.992	Negative charged surface: 177.875	Volume: 323.875
Hydrophobic surface: 553.136	Hydrophilic surface: 34.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.