MMsINC Database Search


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MMsINC code: MMs03610691

Type: Neutral
Formula: C₂₄H₂₉NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CCC)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C24H29NO2/c1-5-8-23(26)21-16-25(22-10-7-6-9-20(21)22)13-14-27-24-15-18(4)11-12-19(24)17(2)3/h6-7,9-12,15-17H,5,8,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.526 kcal/mol

Physical Properties
Molecular Weight: 363.501 g/mol	logS: -6.1076	SlogP: 6.40132	Reactive groups: 0

Topological Properties
Globularity: 0.150284	Sterimol/B1: 2.01443	Sterimol/B2: 4.5458	Sterimol/B3: 5.99789
Sterimol/B4: 10.3729	Sterimol/L: 17.2805

Surface and Volume Properties
Accessible surface: 706.768	Positive charged surface: 461.084	Negative charged surface: 239.989	Volume: 388
Hydrophobic surface: 604.232	Hydrophilic surface: 102.536

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.