MMsINC Database Search


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MMsINC code: MMs01664977

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(C)c1ccc(-n2c(C)c(cc2C)C(=O)CNCCC(C)C)cc1

InChI:

InChI=1/C20H28N2O2/c1-14(2)10-11-21-13-20(23)19-12-15(3)22(16(19)4)17-6-8-18(24-5)9-7-17/h6-9,12,14,21H,10-11,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.118 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.8544	SlogP: 3.92114	Reactive groups: 0

Topological Properties
Globularity: 0.0292771	Sterimol/B1: 2.13782	Sterimol/B2: 3.19127	Sterimol/B3: 3.79565
Sterimol/B4: 6.94017	Sterimol/L: 21.8329

Surface and Volume Properties
Accessible surface: 651.411	Positive charged surface: 461.807	Negative charged surface: 189.605	Volume: 352
Hydrophobic surface: 546.308	Hydrophilic surface: 105.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.