MMsINC Database Search


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MMsINC code: MMs00842810

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccc(cc1)C)C1CCCCCC1

InChI:

InChI=1/C20H28N2O2/c1-15-8-10-16(11-9-15)13-21-20(24)17-12-19(23)22(14-17)18-6-4-2-3-5-7-18/h8-11,17-18H,2-7,12-14H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4244 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.84511	SlogP: 3.44892	Reactive groups: 0

Topological Properties
Globularity: 0.0613898	Sterimol/B1: 3.04913	Sterimol/B2: 4.22329	Sterimol/B3: 4.51413
Sterimol/B4: 4.71684	Sterimol/L: 19.1565

Surface and Volume Properties
Accessible surface: 621.362	Positive charged surface: 434.382	Negative charged surface: 186.98	Volume: 340.25
Hydrophobic surface: 553.104	Hydrophilic surface: 68.258

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.