MMsINC Database Search


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MMsINC code: MMs02820041

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)ccnc2CCCc1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C25H26N2O4/c1-28-22-12-16-8-10-26-20(18(16)14-24(22)30-3)6-5-7-21-19-15-25(31-4)23(29-2)13-17(19)9-11-27-21/h8-15H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.785 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.19789	SlogP: 4.99264	Reactive groups: 0

Topological Properties
Globularity: 0.120032	Sterimol/B1: 3.83103	Sterimol/B2: 4.44284	Sterimol/B3: 6.13741
Sterimol/B4: 6.5862	Sterimol/L: 20.4815

Surface and Volume Properties
Accessible surface: 711.057	Positive charged surface: 560.614	Negative charged surface: 131.178	Volume: 407.875
Hydrophobic surface: 660.917	Hydrophilic surface: 50.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: no related molecules available.