MMsINC Database Search


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MMsINC code: MMs02811644

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C(=O)c1cc2c(n(CCc3ccccc3)c(C)c2C)cc1)CC

InChI:

InChI=1/C21H23NO2/c1-4-24-21(23)18-10-11-20-19(14-18)15(2)16(3)22(20)13-12-17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4551 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.58096	SlogP: 4.94391	Reactive groups: 0

Topological Properties
Globularity: 0.0191905	Sterimol/B1: 2.76433	Sterimol/B2: 2.77125	Sterimol/B3: 3.21501
Sterimol/B4: 8.97805	Sterimol/L: 18.257

Surface and Volume Properties
Accessible surface: 618.974	Positive charged surface: 375.581	Negative charged surface: 237.697	Volume: 335.125
Hydrophobic surface: 553.193	Hydrophilic surface: 65.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.