MMsINC Database Search


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MMsINC code: MMs00489467

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)C(C)(C)C

InChI:

InChI=1/C20H24N2O2/c1-20(2,3)19(24)22-12-6-9-17(22)18(23)21-16-11-10-14-7-4-5-8-15(14)13-16/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.086 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.69648	SlogP: 3.8154	Reactive groups: 0

Topological Properties
Globularity: 0.102159	Sterimol/B1: 2.13948	Sterimol/B2: 2.51079	Sterimol/B3: 5.38279
Sterimol/B4: 7.69576	Sterimol/L: 16.3584

Surface and Volume Properties
Accessible surface: 582.955	Positive charged surface: 367.727	Negative charged surface: 205.534	Volume: 332.5
Hydrophobic surface: 490.875	Hydrophilic surface: 92.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.