MMsINC Database Search


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MMsINC code: MMs00590393

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC)c1ccc(NCC(=O)Nc2ccc(cc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8405 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.18975	SlogP: 3.75274	Reactive groups: 0

Topological Properties
Globularity: 0.0108992	Sterimol/B1: 2.48424	Sterimol/B2: 2.83757	Sterimol/B3: 4.05117
Sterimol/B4: 5.08756	Sterimol/L: 20.3504

Surface and Volume Properties
Accessible surface: 604.3	Positive charged surface: 392.026	Negative charged surface: 212.275	Volume: 308
Hydrophobic surface: 520.182	Hydrophilic surface: 84.118

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.