MMsINC Database Search


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MMsINC code: MMs02010699

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)CC(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9889 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.23527	SlogP: 4.36989	Reactive groups: 0

Topological Properties
Globularity: 0.0208411	Sterimol/B1: 2.7519	Sterimol/B2: 3.66385	Sterimol/B3: 3.83782
Sterimol/B4: 4.78145	Sterimol/L: 21.7779

Surface and Volume Properties
Accessible surface: 666.782	Positive charged surface: 451.015	Negative charged surface: 210.065	Volume: 346.5
Hydrophobic surface: 581.762	Hydrophilic surface: 85.02

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.