MMsINC Database Search


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MMsINC code: MMs02271197

Type: Neutral
Formula: C₂₇H₂₃NO₂

SMILES:

O(C(=O)c1nc(c(c(-c2ccccc2)c1C)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C27H23NO2/c1-3-30-27(29)25-19(2)23(20-13-7-4-8-14-20)24(21-15-9-5-10-16-21)26(28-25)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.048 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -8.39701	SlogP: 6.56772	Reactive groups: 0

Topological Properties
Globularity: 0.0904799	Sterimol/B1: 3.09479	Sterimol/B2: 3.97398	Sterimol/B3: 5.90193
Sterimol/B4: 7.8374	Sterimol/L: 16.1797

Surface and Volume Properties
Accessible surface: 664.215	Positive charged surface: 429.839	Negative charged surface: 230.402	Volume: 395.875
Hydrophobic surface: 594.056	Hydrophilic surface: 70.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.