MMsINC Database Search


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MMsINC code: MMs03845328

Type: Neutral
Formula: C₂₄H₂₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CCC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H23NO2/c1-2-8-23(26)21-17-25(22-13-6-5-12-20(21)22)15-16-27-24-14-7-10-18-9-3-4-11-19(18)24/h3-7,9-14,17H,2,8,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1028 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -6.32065	SlogP: 6.1227	Reactive groups: 0

Topological Properties
Globularity: 0.0804433	Sterimol/B1: 2.02647	Sterimol/B2: 4.48263	Sterimol/B3: 5.00893
Sterimol/B4: 10.3995	Sterimol/L: 18.5849

Surface and Volume Properties
Accessible surface: 661.468	Positive charged surface: 390.323	Negative charged surface: 255.027	Volume: 365.875
Hydrophobic surface: 601.015	Hydrophilic surface: 60.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.