MMsINC Database Search


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MMsINC code: MMs03829185

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

OC(=O)C1N(CCCC1)C(c1ccc(cc1)C)c1ncc(cc1)C

InChI:

InChI=1/C20H24N2O2/c1-14-6-9-16(10-7-14)19(17-11-8-15(2)13-21-17)22-12-4-3-5-18(22)20(23)24/h6-11,13,18-19H,3-5,12H2,1-2H3,(H,23,24)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.984 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.30339	SlogP: 3.82244	Reactive groups: 0

Topological Properties
Globularity: 0.213225	Sterimol/B1: 3.05169	Sterimol/B2: 3.62347	Sterimol/B3: 4.25837
Sterimol/B4: 9.09549	Sterimol/L: 13.7706

Surface and Volume Properties
Accessible surface: 575.562	Positive charged surface: 402.047	Negative charged surface: 173.515	Volume: 329.5
Hydrophobic surface: 511.871	Hydrophilic surface: 63.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.