MMsINC Database Search


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MMsINC code: MMs00309492

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(C)c1ccccc1CN1CCN(CC1)Cc1ccc(OCC)cc1

InChI:

InChI=1/C21H28N2O2/c1-3-25-20-10-8-18(9-11-20)16-22-12-14-23(15-13-22)17-19-6-4-5-7-21(19)24-2/h4-11H,3,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.792 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.49893	SlogP: 3.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0759139	Sterimol/B1: 3.29518	Sterimol/B2: 3.96742	Sterimol/B3: 4.10858
Sterimol/B4: 7.69937	Sterimol/L: 18.406

Surface and Volume Properties
Accessible surface: 652.074	Positive charged surface: 501.486	Negative charged surface: 150.589	Volume: 358.5
Hydrophobic surface: 606.194	Hydrophilic surface: 45.88

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

MMs00309493
ASINEX-ZINC04133894