MMsINC Database Search


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MMsINC code: MMs00868707

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccc(N(CC)CC)cc1)cccc2

InChI:

InChI=1/C26H28N2O3/c1-5-27(6-2)18-12-14-19(15-13-18)28-17(4)24(26(30)31-7-3)22-16-23(29)20-10-8-9-11-21(20)25(22)28/h8-16,29H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.466 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -6.51274	SlogP: 5.82062	Reactive groups: 0

Topological Properties
Globularity: 0.0547103	Sterimol/B1: 3.40294	Sterimol/B2: 3.88783	Sterimol/B3: 6.38983
Sterimol/B4: 6.39504	Sterimol/L: 17.4016

Surface and Volume Properties
Accessible surface: 717.022	Positive charged surface: 446.191	Negative charged surface: 254.638	Volume: 418.5
Hydrophobic surface: 551.315	Hydrophilic surface: 165.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.