MMsINC Database Search


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MMsINC code: MMs03003651

Type: Neutral
Formula: C₂₅H₁₈N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1O)C

InChI:

InChI=1/C25H18N2O3/c1-15-6-10-21-24(12-15)30-25(27-21)19-9-8-17(13-23(19)29)26-14-20-18-5-3-2-4-16(18)7-11-22(20)28/h2-14,28-29H,1H3/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.644 kcal/mol

Physical Properties
Molecular Weight: 394.43 g/mol	logS: -8.25319	SlogP: 6.11822	Reactive groups: 0

Topological Properties
Globularity: 0.0159186	Sterimol/B1: 2.57141	Sterimol/B2: 3.57359	Sterimol/B3: 3.63827
Sterimol/B4: 6.26018	Sterimol/L: 21.36

Surface and Volume Properties
Accessible surface: 677.513	Positive charged surface: 393.059	Negative charged surface: 274.609	Volume: 374.5
Hydrophobic surface: 554.339	Hydrophilic surface: 123.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.