MMsINC Database Search


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MMsINC code: MMs00325352

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CCCCn1c2c(nc1C(O)CC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2/c1-3-20(24)21-22-18-8-4-5-9-19(18)23(21)14-6-7-15-25-17-12-10-16(2)11-13-17/h4-5,8-13,20,24H,3,6-7,14-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7199 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.55259	SlogP: 5.00922	Reactive groups: 0

Topological Properties
Globularity: 0.0644453	Sterimol/B1: 2.07229	Sterimol/B2: 3.83245	Sterimol/B3: 3.86914
Sterimol/B4: 10.6476	Sterimol/L: 18.1266

Surface and Volume Properties
Accessible surface: 658.672	Positive charged surface: 424.16	Negative charged surface: 234.512	Volume: 353.75
Hydrophobic surface: 570.431	Hydrophilic surface: 88.241

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.