MMsINC Database Search


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MMsINC code: MMs03707009

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

OCC(NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)N(CCC)CCC

InChI:

InChI=1/C22H28N2O3/c1-3-14-24(15-4-2)22(27)20(16-25)23-21(26)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,20,25H,3-4,14-16H2,1-2H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.139 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.87939	SlogP: 3.0929	Reactive groups: 0

Topological Properties
Globularity: 0.045573	Sterimol/B1: 2.18855	Sterimol/B2: 2.70399	Sterimol/B3: 5.21546
Sterimol/B4: 8.84056	Sterimol/L: 19.3002

Surface and Volume Properties
Accessible surface: 689.783	Positive charged surface: 416.429	Negative charged surface: 262.28	Volume: 380.5
Hydrophobic surface: 546.091	Hydrophilic surface: 143.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.