MMsINC Database Search


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MMsINC code: MMs02943901

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)C1CC1)c1cc(ccc1C)C

InChI:

InChI=1/C23H25NO2/c1-16-8-9-17(2)22(14-16)26-13-5-12-24-15-20(23(25)18-10-11-18)19-6-3-4-7-21(19)24/h3-4,6-9,14-15,18H,5,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8059 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -4.86344	SlogP: 5.58634	Reactive groups: 0

Topological Properties
Globularity: 0.0983806	Sterimol/B1: 2.14243	Sterimol/B2: 4.95454	Sterimol/B3: 7.09204
Sterimol/B4: 7.552	Sterimol/L: 18.1479

Surface and Volume Properties
Accessible surface: 675.128	Positive charged surface: 412.703	Negative charged surface: 256.393	Volume: 365.375
Hydrophobic surface: 598.104	Hydrophilic surface: 77.024

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.