MMsINC Database Search


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MMsINC code: MMs03041075

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CC=C)c1ccccc1CN1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O2/c1-3-16-25-21-7-5-4-6-18(21)17-22-12-14-23(15-13-22)19-8-10-20(24-2)11-9-19/h3-11H,1,12-17H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.482 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.72391	SlogP: 3.8486	Reactive groups: 0

Topological Properties
Globularity: 0.0888811	Sterimol/B1: 2.986	Sterimol/B2: 5.31149	Sterimol/B3: 5.33326
Sterimol/B4: 6.84811	Sterimol/L: 16.9869

Surface and Volume Properties
Accessible surface: 638.38	Positive charged surface: 453.323	Negative charged surface: 185.058	Volume: 354.5
Hydrophobic surface: 549.37	Hydrophilic surface: 89.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03041076
PUBCHEM-ZINC03682111