MMsINC Database Search


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MMsINC code: MMs00971267

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)c3ccccc3)C(=O)c1c2)Cc1cc(ccc1)C

InChI:

InChI=1/C25H19NO4/c1-16-6-5-7-17(10-16)13-26-14-20(24(27)18-8-3-2-4-9-18)25(28)19-11-22-23(12-21(19)26)30-15-29-22/h2-12,14H,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.75 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -6.34437	SlogP: 4.95982	Reactive groups: 1

Topological Properties
Globularity: 0.0711791	Sterimol/B1: 2.08887	Sterimol/B2: 2.88031	Sterimol/B3: 4.38996
Sterimol/B4: 12.3731	Sterimol/L: 16.1197

Surface and Volume Properties
Accessible surface: 655.636	Positive charged surface: 374.859	Negative charged surface: 280.777	Volume: 373.375
Hydrophobic surface: 530.296	Hydrophilic surface: 125.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.