MMsINC Database Search


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MMsINC code: MMs00120048

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

OC(C(=O)NNC1CCCCC1)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H28N2O2/c1-16-8-12-18(13-9-16)22(26,19-14-10-17(2)11-15-19)21(25)24-23-20-6-4-3-5-7-20/h8-15,20,23,26H,3-7H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.955 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.21264	SlogP: 3.80434	Reactive groups: 0

Topological Properties
Globularity: 0.0899769	Sterimol/B1: 2.00037	Sterimol/B2: 3.36886	Sterimol/B3: 4.23853
Sterimol/B4: 10.9545	Sterimol/L: 16.9998

Surface and Volume Properties
Accessible surface: 656.581	Positive charged surface: 433.314	Negative charged surface: 223.267	Volume: 363
Hydrophobic surface: 591.401	Hydrophilic surface: 65.18

Pharmacophoric Properties
Hydrogen bond donors: 3	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.