MMsINC Database Search


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MMsINC code: MMs01368477

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1cc(NCC(=O)N2CCC(CC2)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C22H28N2O3/c1-26-20-9-8-19(15-21(20)27-2)23-16-22(25)24-12-10-18(11-13-24)14-17-6-4-3-5-7-17/h3-9,15,18,23H,10-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.787 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.12021	SlogP: 3.59697	Reactive groups: 0

Topological Properties
Globularity: 0.0271447	Sterimol/B1: 2.06005	Sterimol/B2: 3.21357	Sterimol/B3: 3.61385
Sterimol/B4: 8.80926	Sterimol/L: 19.5173

Surface and Volume Properties
Accessible surface: 684.113	Positive charged surface: 508.123	Negative charged surface: 175.99	Volume: 375
Hydrophobic surface: 617.298	Hydrophilic surface: 66.815

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.