MMsINC Database Search


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MMsINC code: MMs00771682

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CCCN1CCN(CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-22-13-15-23(16-14-22)12-5-17-25-20-10-8-19(9-11-20)21(24)18-6-3-2-4-7-18/h2-4,6-11H,5,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.632 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.65446	SlogP: 2.9339	Reactive groups: 0

Topological Properties
Globularity: 0.0216955	Sterimol/B1: 3.02792	Sterimol/B2: 3.2596	Sterimol/B3: 3.61777
Sterimol/B4: 4.99486	Sterimol/L: 22.3229

Surface and Volume Properties
Accessible surface: 652.739	Positive charged surface: 469.886	Negative charged surface: 182.853	Volume: 350
Hydrophobic surface: 606.235	Hydrophilic surface: 46.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00771683
CHEMBRIDGE-ZINC04560225