MMsINC Database Search


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MMsINC code: MMs00823618

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(CC(O)CN1CCC(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c23-20(17-24-21-9-5-2-6-10-21)16-22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19-20,23H,11-17H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2167 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -3.90214	SlogP: 3.38097	Reactive groups: 0

Topological Properties
Globularity: 0.0461095	Sterimol/B1: 2.49338	Sterimol/B2: 3.03171	Sterimol/B3: 4.49004
Sterimol/B4: 7.41694	Sterimol/L: 19.3675

Surface and Volume Properties
Accessible surface: 630.762	Positive charged surface: 421.668	Negative charged surface: 209.094	Volume: 343.75
Hydrophobic surface: 582.73	Hydrophilic surface: 48.032

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

MMs00823619
CHEMBRIDGE-ZINC04993558