MMsINC Database Search


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MMsINC code: MMs02932629

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(CCOCCOc1ccc(cc1)C(C)C)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C23H27NO3/c1-17(2)19-9-11-21(12-10-19)26-15-13-25-14-16-27-22-6-4-5-20-8-7-18(3)24-23(20)22/h4-12,17H,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.811 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -5.82891	SlogP: 5.14102	Reactive groups: 0

Topological Properties
Globularity: 0.104006	Sterimol/B1: 2.24654	Sterimol/B2: 2.42089	Sterimol/B3: 7.12841
Sterimol/B4: 8.82149	Sterimol/L: 18.4429

Surface and Volume Properties
Accessible surface: 723.946	Positive charged surface: 496.82	Negative charged surface: 221.533	Volume: 377.25
Hydrophobic surface: 656.482	Hydrophilic surface: 67.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.