MMsINC Database Search


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MMsINC code: MMs00838885

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6124 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.58559	SlogP: 3.8078	Reactive groups: 0

Topological Properties
Globularity: 0.0375361	Sterimol/B1: 2.03888	Sterimol/B2: 3.62193	Sterimol/B3: 3.62551
Sterimol/B4: 5.85082	Sterimol/L: 20.5487

Surface and Volume Properties
Accessible surface: 599.818	Positive charged surface: 432.238	Negative charged surface: 167.58	Volume: 310.125
Hydrophobic surface: 520.463	Hydrophilic surface: 79.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.