MMsINC Database Search


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MMsINC code: MMs00536671

Type: Neutral
Formula: C₂₅H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)ccc1O)c(ccc2)C

InChI:

InChI=1/C25H18N2O3/c1-15-5-4-8-23-24(15)27-25(30-23)19-13-17(10-12-21(19)28)26-14-20-18-7-3-2-6-16(18)9-11-22(20)29/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)=116.651 kcal/mol

Physical Properties
Molecular Weight: 394.43 g/mol	logS: -7.93974	SlogP: 6.11822	Reactive groups: 0

Topological Properties
Globularity: 0.0318003	Sterimol/B1: 3.32205	Sterimol/B2: 3.71138	Sterimol/B3: 4.05889
Sterimol/B4: 6.23074	Sterimol/L: 19.8733

Surface and Volume Properties
Accessible surface: 669.854	Positive charged surface: 390.507	Negative charged surface: 270.066	Volume: 375.125
Hydrophobic surface: 554.727	Hydrophilic surface: 115.127

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.