MMsINC Database Search


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MMsINC code: MMs01330401

Type: Neutral
Formula: C₂₇H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)N(CC)c1ccccc1

InChI:

InChI=1/C27H24N2O3/c1-3-29(21-14-8-5-9-15-21)24(30)18-32-27(31)25-19(2)26(20-12-6-4-7-13-20)28-23-17-11-10-16-22(23)25/h4-17H,3,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.98 kcal/mol

Physical Properties
Molecular Weight: 424.5 g/mol	logS: -7.12845	SlogP: 5.42012	Reactive groups: 0

Topological Properties
Globularity: 0.0931459	Sterimol/B1: 2.51278	Sterimol/B2: 5.051	Sterimol/B3: 7.15251
Sterimol/B4: 7.91122	Sterimol/L: 19.0957

Surface and Volume Properties
Accessible surface: 735.065	Positive charged surface: 406.506	Negative charged surface: 321.068	Volume: 418.75
Hydrophobic surface: 636.603	Hydrophilic surface: 98.462

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.