MMsINC Database Search


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MMsINC code: MMs03211683

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O1C2(c3cc(C)c(NCC)cc3Oc3c2cc(C)c(NCC)c3)c2c(cccc2)C1=O

InChI:

InChI=1/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.959 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.54204	SlogP: 6.04654	Reactive groups: 0

Topological Properties
Globularity: 0.100899	Sterimol/B1: 2.49827	Sterimol/B2: 4.4983	Sterimol/B3: 4.85452
Sterimol/B4: 11.0753	Sterimol/L: 16.3918

Surface and Volume Properties
Accessible surface: 704.122	Positive charged surface: 441.225	Negative charged surface: 262.897	Volume: 405.625
Hydrophobic surface: 581.101	Hydrophilic surface: 123.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.