MMsINC Database Search


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MMsINC code: MMs00764774

Type: Neutral
Formula: C₂₄H₃₁NO₃

SMILES:

O1CCC(CC1)(CNC(=O)c1ccc(OCCCCC)cc1)c1ccccc1

InChI:

InChI=1/C24H31NO3/c1-2-3-7-16-28-22-12-10-20(11-13-22)23(26)25-19-24(14-17-27-18-15-24)21-8-5-4-6-9-21/h4-6,8-13H,2-3,7,14-19H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2924 kcal/mol

Physical Properties
Molecular Weight: 381.516 g/mol	logS: -5.41432	SlogP: 4.7338	Reactive groups: 0

Topological Properties
Globularity: 0.0700264	Sterimol/B1: 3.95918	Sterimol/B2: 4.6096	Sterimol/B3: 5.62028
Sterimol/B4: 6.8901	Sterimol/L: 20.4432

Surface and Volume Properties
Accessible surface: 709.755	Positive charged surface: 491.65	Negative charged surface: 218.106	Volume: 393.5
Hydrophobic surface: 631.772	Hydrophilic surface: 77.983

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: 0

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Ions/Tautomers related molecules: no related molecules available.