MMsINC Database Search


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MMsINC code: MMs03159904

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1c(cccc1CC)CC)c1ccccc1

InChI:

InChI=1/C21H24N2O2/c1-3-15-9-8-10-16(4-2)20(15)22-21(25)17-13-19(24)23(14-17)18-11-6-5-7-12-18/h5-12,17H,3-4,13-14H2,1-2H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1404 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.61603	SlogP: 3.80294	Reactive groups: 0

Topological Properties
Globularity: 0.118585	Sterimol/B1: 2.5555	Sterimol/B2: 3.86474	Sterimol/B3: 4.70423
Sterimol/B4: 7.83679	Sterimol/L: 15.6569

Surface and Volume Properties
Accessible surface: 602.498	Positive charged surface: 365.407	Negative charged surface: 237.09	Volume: 342
Hydrophobic surface: 507.928	Hydrophilic surface: 94.57

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.