MMsINC Database Search


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MMsINC code: MMs01213686

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C1CC1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C24H27NO3/c26-24(20-7-8-20)25(15-17-6-13-22-23(14-17)28-16-27-22)21-11-9-19(10-12-21)18-4-2-1-3-5-18/h1-6,13-14,19-21H,7-12,15-16H2/t19-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.605 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -4.66228	SlogP: 5.1467	Reactive groups: 0

Topological Properties
Globularity: 0.108979	Sterimol/B1: 3.17203	Sterimol/B2: 4.39	Sterimol/B3: 5.90299
Sterimol/B4: 7.82511	Sterimol/L: 16.2488

Surface and Volume Properties
Accessible surface: 646.89	Positive charged surface: 427.159	Negative charged surface: 219.731	Volume: 378.625
Hydrophobic surface: 528.692	Hydrophilic surface: 118.198

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.