MMsINC Database Search


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MMsINC code: MMs03412418

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C21H21NO2/c1-2-24-21(23)16-14-19-13-15-20(17-9-5-3-6-10-17)22(19)18-11-7-4-8-12-18/h3-13,15H,2,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8662 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.7464	SlogP: 4.63997	Reactive groups: 1

Topological Properties
Globularity: 0.0855278	Sterimol/B1: 2.29967	Sterimol/B2: 4.94715	Sterimol/B3: 5.39903
Sterimol/B4: 6.21146	Sterimol/L: 17.818

Surface and Volume Properties
Accessible surface: 598.54	Positive charged surface: 373.565	Negative charged surface: 224.975	Volume: 330.625
Hydrophobic surface: 528.859	Hydrophilic surface: 69.681

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.