MMsINC Database Search


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MMsINC code: MMs00168451

Type: Neutral
Formula: C₂₄H₂₉NO₃

SMILES:

O1CCC(CC1)(C(=O)NCC1(CCOCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H29NO3/c26-22(24(13-17-28-18-14-24)21-9-5-2-6-10-21)25-19-23(11-15-27-16-12-23)20-7-3-1-4-8-20/h1-10H,11-19H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.481 kcal/mol

Physical Properties
Molecular Weight: 379.5 g/mol	logS: -4.31013	SlogP: 3.5994	Reactive groups: 0

Topological Properties
Globularity: 0.239831	Sterimol/B1: 2.53611	Sterimol/B2: 3.56227	Sterimol/B3: 4.1942
Sterimol/B4: 9.36818	Sterimol/L: 12.468

Surface and Volume Properties
Accessible surface: 595.742	Positive charged surface: 431.46	Negative charged surface: 164.282	Volume: 382.25
Hydrophobic surface: 554.26	Hydrophilic surface: 41.482

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.