MMsINC Database Search


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MMsINC code: MMs00322385

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1OC)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C27H26N2O2/c1-16-25(19-9-5-7-11-21(19)28-16)27(18-13-14-23(30-3)24(15-18)31-4)26-17(2)29-22-12-8-6-10-20(22)26/h5-15,27-29H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.265 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.13761	SlogP: 6.46344	Reactive groups: 0

Topological Properties
Globularity: 0.535809	Sterimol/B1: 3.47923	Sterimol/B2: 4.25076	Sterimol/B3: 7.04445
Sterimol/B4: 7.60082	Sterimol/L: 12.9722

Surface and Volume Properties
Accessible surface: 664.239	Positive charged surface: 455.146	Negative charged surface: 207.158	Volume: 410.125
Hydrophobic surface: 596.032	Hydrophilic surface: 68.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.