MMsINC Database Search


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MMsINC code: MMs03241000

Type: Neutral
Formula: C₂₇H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(c1)\C=C\c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C27H23NO2/c1-29-25-14-9-21(10-15-25)23-18-24(13-8-20-6-4-3-5-7-20)28-27(19-23)22-11-16-26(30-2)17-12-22/h3-19H,1-2H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.977 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -7.44926	SlogP: 6.6032	Reactive groups: 0

Topological Properties
Globularity: 0.0033065	Sterimol/B1: 2.37463	Sterimol/B2: 2.37629	Sterimol/B3: 3.04797
Sterimol/B4: 13.432	Sterimol/L: 19.334

Surface and Volume Properties
Accessible surface: 720.193	Positive charged surface: 414.394	Negative charged surface: 288.436	Volume: 404.625
Hydrophobic surface: 680.438	Hydrophilic surface: 39.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.