MMsINC Database Search


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MMsINC code: MMs00924691

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C21H24N2O2/c1-2-3-16-25-19-10-8-18(9-11-19)21(24)22-13-15-23-14-12-17-6-4-5-7-20(17)23/h4-12,14H,2-3,13,15-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3951 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.60384	SlogP: 4.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0441761	Sterimol/B1: 2.45554	Sterimol/B2: 4.60535	Sterimol/B3: 4.74797
Sterimol/B4: 6.39393	Sterimol/L: 21.7644

Surface and Volume Properties
Accessible surface: 661.946	Positive charged surface: 413.578	Negative charged surface: 242.4	Volume: 348.125
Hydrophobic surface: 572.56	Hydrophilic surface: 89.386

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.