MMsINC Database Search


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MMsINC code: MMs00936681

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1c(cccc1OC)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.796 kcal/mol

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

Topological Properties
Globularity: 0.445484	Sterimol/B1: 2.50726	Sterimol/B2: 5.91431	Sterimol/B3: 6.27717
Sterimol/B4: 7.79543	Sterimol/L: 14.3908

Surface and Volume Properties
Accessible surface: 654.842	Positive charged surface: 445.045	Negative charged surface: 209.522	Volume: 408.375
Hydrophobic surface: 592.86	Hydrophilic surface: 61.982

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.