MMsINC Database Search


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MMsINC code: MMs00773745

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O=C1c2c(cccc2NC(=O)\C=C\c2ccc(cc2)C(C)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C27H23NO3/c1-27(2,3)18-14-11-17(12-15-18)13-16-23(29)28-22-10-6-9-21-24(22)26(31)20-8-5-4-7-19(20)25(21)30/h4-16H,1-3H3,(H,28,29)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.783 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -8.38039	SlogP: 5.4114	Reactive groups: 0

Topological Properties
Globularity: 0.0166578	Sterimol/B1: 2.48635	Sterimol/B2: 4.45869	Sterimol/B3: 6.02796
Sterimol/B4: 6.3115	Sterimol/L: 20.3398

Surface and Volume Properties
Accessible surface: 689.857	Positive charged surface: 388.197	Negative charged surface: 301.66	Volume: 401.5
Hydrophobic surface: 539.816	Hydrophilic surface: 150.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.