MMsINC Database Search


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MMsINC code: MMs03646365

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCCC)c1ccc(NC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H22N2O2/c1-3-4-13-22-17-11-9-16(10-12-17)20-18(21)19-15-7-5-14(2)6-8-15/h5-12H,3-4,13H2,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0306 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.82055	SlogP: 4.81792	Reactive groups: 0

Topological Properties
Globularity: 0.0165984	Sterimol/B1: 2.80192	Sterimol/B2: 3.31958	Sterimol/B3: 3.41161
Sterimol/B4: 4.98275	Sterimol/L: 21.2538

Surface and Volume Properties
Accessible surface: 608.833	Positive charged surface: 401.625	Negative charged surface: 207.208	Volume: 308.5
Hydrophobic surface: 521.081	Hydrophilic surface: 87.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.