MMsINC Database Search


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MMsINC code: MMs02843814

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

OC(=O)CCCCCCNC1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6373 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.73737	SlogP: 4.59474	Reactive groups: 0

Topological Properties
Globularity: 0.141186	Sterimol/B1: 2.4996	Sterimol/B2: 3.9826	Sterimol/B3: 4.20507
Sterimol/B4: 10.2792	Sterimol/L: 16.6093

Surface and Volume Properties
Accessible surface: 628.168	Positive charged surface: 419.879	Negative charged surface: 208.29	Volume: 350
Hydrophobic surface: 519.068	Hydrophilic surface: 109.1

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.