MMsINC Database Search


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MMsINC code: MMs03479758

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C27H23NO3/c1-3-19-13-15-20(16-14-19)24(29)17-31-27(30)25-18(2)26(21-9-5-4-6-10-21)28-23-12-8-7-11-22(23)25/h4-16H,3,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.676 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -7.99919	SlogP: 5.81229	Reactive groups: 0

Topological Properties
Globularity: 0.0353614	Sterimol/B1: 3.51952	Sterimol/B2: 4.28183	Sterimol/B3: 4.40181
Sterimol/B4: 8.70008	Sterimol/L: 20.8294

Surface and Volume Properties
Accessible surface: 720.033	Positive charged surface: 397.92	Negative charged surface: 314.427	Volume: 405.375
Hydrophobic surface: 613.281	Hydrophilic surface: 106.752

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.