MMsINC Database Search


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MMsINC code: MMs01484396

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NC(CC)CC

InChI:

InChI=1/C22H23NO3/c1-3-17(4-2)23-20(24)14-26-22(25)21-18-11-7-5-9-15(18)13-16-10-6-8-12-19(16)21/h5-13,17H,3-4,14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0938 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.7529	SlogP: 4.4546	Reactive groups: 0

Topological Properties
Globularity: 0.0562119	Sterimol/B1: 3.94125	Sterimol/B2: 4.03576	Sterimol/B3: 4.04958
Sterimol/B4: 8.06471	Sterimol/L: 15.8535

Surface and Volume Properties
Accessible surface: 639.304	Positive charged surface: 368.647	Negative charged surface: 248.216	Volume: 350.625
Hydrophobic surface: 536.841	Hydrophilic surface: 102.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.