MMsINC Database Search


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MMsINC code: MMs00747476

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O(CCCn1c2c(c3c1cccc3)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C22H21NO/c1-17-8-6-9-18(16-17)24-15-7-14-23-21-12-4-2-10-19(21)20-11-3-5-13-22(20)23/h2-6,8-13,16H,7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7749 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -5.93588	SlogP: 5.83842	Reactive groups: 0

Topological Properties
Globularity: 0.0647787	Sterimol/B1: 2.37633	Sterimol/B2: 5.89666	Sterimol/B3: 5.96041
Sterimol/B4: 5.97231	Sterimol/L: 17.1636

Surface and Volume Properties
Accessible surface: 603.953	Positive charged surface: 346.401	Negative charged surface: 247.32	Volume: 333
Hydrophobic surface: 597.48	Hydrophilic surface: 6.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.