MMsINC Database Search


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MMsINC code: MMs03030315

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

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

InChI:

InChI=1/C21H27NO2/c1-2-21(20(23)24,13-16-22-14-6-3-7-15-22)19-12-8-10-17-9-4-5-11-18(17)19/h4-5,8-12H,2-3,6-7,13-16H2,1H3,(H,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.128 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -4.73899	SlogP: 4.4482	Reactive groups: 0

Topological Properties
Globularity: 0.100425	Sterimol/B1: 2.51752	Sterimol/B2: 4.71722	Sterimol/B3: 5.04563
Sterimol/B4: 6.51189	Sterimol/L: 16.5205

Surface and Volume Properties
Accessible surface: 563.78	Positive charged surface: 379.207	Negative charged surface: 179.974	Volume: 336.75
Hydrophobic surface: 475.998	Hydrophilic surface: 87.782

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.