MMsINC Database Search


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MMsINC code: MMs00099539

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(C(c1ccccc1)c1ccccc1)CC(O)CN1CCCCC1

InChI:

InChI=1/C21H27NO2/c23-20(16-22-14-8-3-9-15-22)17-24-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,20-21,23H,3,8-9,14-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8019 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -3.71848	SlogP: 3.7349	Reactive groups: 0

Topological Properties
Globularity: 0.105536	Sterimol/B1: 2.18533	Sterimol/B2: 3.37097	Sterimol/B3: 4.48481
Sterimol/B4: 9.22686	Sterimol/L: 16.293

Surface and Volume Properties
Accessible surface: 630.89	Positive charged surface: 430.967	Negative charged surface: 199.923	Volume: 344.625
Hydrophobic surface: 588.891	Hydrophilic surface: 41.999

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

MMs00099540
ASINEX-ZINC00250494