MMsINC Database Search


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MMsINC code: MMs03030313

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

OC(=O)C(C(C)C)(CCN1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H29NO2/c1-17(2)22(21(24)25,13-16-23-14-6-3-7-15-23)20-12-8-10-18-9-4-5-11-19(18)20/h4-5,8-12,17H,3,6-7,13-16H2,1-2H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.823 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -5.25421	SlogP: 4.6942	Reactive groups: 0

Topological Properties
Globularity: 0.18182	Sterimol/B1: 2.95175	Sterimol/B2: 3.1019	Sterimol/B3: 5.96589
Sterimol/B4: 8.81812	Sterimol/L: 14.5404

Surface and Volume Properties
Accessible surface: 580.718	Positive charged surface: 394.398	Negative charged surface: 178.566	Volume: 347.375
Hydrophobic surface: 486.757	Hydrophilic surface: 93.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.