MMsINC Database Search


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MMsINC code: MMs02917074

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(Cc1ccc(cc1)C(=O)N1CCC(CC1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C22H27NO3/c1-3-25-20-8-10-21(11-9-20)26-16-18-4-6-19(7-5-18)22(24)23-14-12-17(2)13-15-23/h4-11,17H,3,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2492 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.89026	SlogP: 4.8028	Reactive groups: 0

Topological Properties
Globularity: 0.0265517	Sterimol/B1: 3.29984	Sterimol/B2: 3.85286	Sterimol/B3: 4.21948
Sterimol/B4: 5.34221	Sterimol/L: 21.646

Surface and Volume Properties
Accessible surface: 668.348	Positive charged surface: 460.235	Negative charged surface: 208.113	Volume: 359.5
Hydrophobic surface: 574.82	Hydrophilic surface: 93.528

Pharmacophoric Properties
Hydrogen bond donors: 0	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.