MMsINC Database Search


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MMsINC code: MMs01022571

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H24N2O2/c1-23-15-17(18-10-4-5-11-19(18)23)9-7-13-21(24)22-14-16-8-3-6-12-20(16)25-2/h3-6,8,10-12,15H,7,9,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0668 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.67836	SlogP: 4.45157	Reactive groups: 0

Topological Properties
Globularity: 0.0294768	Sterimol/B1: 2.34631	Sterimol/B2: 3.07314	Sterimol/B3: 3.71703
Sterimol/B4: 7.5233	Sterimol/L: 19.0976

Surface and Volume Properties
Accessible surface: 656.458	Positive charged surface: 462.704	Negative charged surface: 189.004	Volume: 347
Hydrophobic surface: 588.731	Hydrophilic surface: 67.727

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

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.