MMsINC Database Search


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MMsINC code: MMs02405129

Type: Neutral
Formula: C₂₄H₃₄N₂O₆

SMILES:

O(CCN1CCN(CC1)CCOc1c(OC)cccc1OC)c1c(OC)cccc1OC

InChI:

InChI=1/C24H34N2O6/c1-27-19-7-5-8-20(28-2)23(19)31-17-15-25-11-13-26(14-12-25)16-18-32-24-21(29-3)9-6-10-22(24)30-4/h5-10H,11-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.427 kcal/mol

Physical Properties
Molecular Weight: 446.544 g/mol	logS: -3.42612	SlogP: 2.7964	Reactive groups: 0

Topological Properties
Globularity: 0.0913442	Sterimol/B1: 2.39942	Sterimol/B2: 2.40576	Sterimol/B3: 7.11938
Sterimol/B4: 7.70758	Sterimol/L: 20.313

Surface and Volume Properties
Accessible surface: 762.435	Positive charged surface: 651.791	Negative charged surface: 110.645	Volume: 442.375
Hydrophobic surface: 739.143	Hydrophilic surface: 23.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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

MMs02405130
NCID-ZINC04777925