MMsINC Database Search


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MMsINC code: MMs03235292

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O=C1c2c(cccc2NC(=O)C(CCCC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C22H23NO3/c1-3-5-9-14(4-2)22(26)23-18-13-8-12-17-19(18)21(25)16-11-7-6-10-15(16)20(17)24/h6-8,10-14H,3-5,9H2,1-2H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0693 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.55887	SlogP: 4.6169	Reactive groups: 0

Topological Properties
Globularity: 0.0823816	Sterimol/B1: 2.66756	Sterimol/B2: 4.35037	Sterimol/B3: 6.46328
Sterimol/B4: 7.45351	Sterimol/L: 18.1135

Surface and Volume Properties
Accessible surface: 614.674	Positive charged surface: 385.727	Negative charged surface: 228.947	Volume: 347.375
Hydrophobic surface: 493.93	Hydrophilic surface: 120.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.