MMsINC Database Search


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MMsINC code: MMs02569786

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC)c1ccc(NCC(=O)Nc2ccc(cc2)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8078 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.5445	SlogP: 3.69827	Reactive groups: 0

Topological Properties
Globularity: 0.0149446	Sterimol/B1: 2.3392	Sterimol/B2: 3.86636	Sterimol/B3: 3.88579
Sterimol/B4: 4.41099	Sterimol/L: 21.491

Surface and Volume Properties
Accessible surface: 607.711	Positive charged surface: 403.815	Negative charged surface: 203.896	Volume: 308
Hydrophobic surface: 487.038	Hydrophilic surface: 120.673

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.