MMsINC Database Search


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MMsINC code: MMs01101413

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C23H25NO2/c25-17-20-16-24(23-9-5-4-8-22(20)23)14-15-26-21-12-10-19(11-13-21)18-6-2-1-3-7-18/h4-5,8-13,16-18H,1-3,6-7,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5326 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.3676	SlogP: 5.8469	Reactive groups: 1

Topological Properties
Globularity: 0.0866211	Sterimol/B1: 2.40585	Sterimol/B2: 3.91578	Sterimol/B3: 5.24862
Sterimol/B4: 6.76435	Sterimol/L: 17.7034

Surface and Volume Properties
Accessible surface: 643.752	Positive charged surface: 415.38	Negative charged surface: 222.528	Volume: 356.75
Hydrophobic surface: 562.771	Hydrophilic surface: 80.981

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.