MMsINC Database Search


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MMsINC code: MMs00820002

Type: Neutral
Formula: C₂₄H₃₄N₂O₅

SMILES:

O(C)c1c(OC)c(OC)ccc1CN1CCN(CC1)CCOCCOc1ccccc1

InChI:

InChI=1/C24H34N2O5/c1-27-22-10-9-20(23(28-2)24(22)29-3)19-26-13-11-25(12-14-26)15-16-30-17-18-31-21-7-5-4-6-8-21/h4-10H,11-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.471 kcal/mol

Physical Properties
Molecular Weight: 430.545 g/mol	logS: -3.44156	SlogP: 3.192	Reactive groups: 0

Topological Properties
Globularity: 0.0985124	Sterimol/B1: 1.969	Sterimol/B2: 4.57032	Sterimol/B3: 4.82799
Sterimol/B4: 8.62668	Sterimol/L: 20.4886

Surface and Volume Properties
Accessible surface: 791.359	Positive charged surface: 653.514	Negative charged surface: 137.845	Volume: 434.875
Hydrophobic surface: 760.509	Hydrophilic surface: 30.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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

MMs00820003
CHEMBRIDGE-ZINC04986354