MMsINC Database Search


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MMsINC code: MMs00063853

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1CC)c1ccc(cc1)CC

InChI:

InChI=1/C21H24N2O2/c1-3-15-9-11-18(12-10-15)23-14-17(13-20(23)24)21(25)22-19-8-6-5-7-16(19)4-2/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)=80.1099 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.92948	SlogP: 3.80294	Reactive groups: 0

Topological Properties
Globularity: 0.0574048	Sterimol/B1: 3.48096	Sterimol/B2: 3.52204	Sterimol/B3: 3.9743
Sterimol/B4: 7.12403	Sterimol/L: 17.2917

Surface and Volume Properties
Accessible surface: 620.793	Positive charged surface: 390.271	Negative charged surface: 230.523	Volume: 342.875
Hydrophobic surface: 522.482	Hydrophilic surface: 98.311

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.