MMsINC Database Search


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MMsINC code: MMs02750996

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cccc(C)c3O)ccc1O)cc(cc2)CC

InChI:

InChI=1/C23H20N2O3/c1-3-15-7-10-21-19(11-15)25-23(28-21)18-12-17(8-9-20(18)26)24-13-16-6-4-5-14(2)22(16)27/h4-13,26-27H,3H2,1-2H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5307 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.051	SlogP: 5.52739	Reactive groups: 0

Topological Properties
Globularity: 0.022151	Sterimol/B1: 2.75269	Sterimol/B2: 3.99025	Sterimol/B3: 4.03699
Sterimol/B4: 6.94258	Sterimol/L: 20.8541

Surface and Volume Properties
Accessible surface: 672.638	Positive charged surface: 425.802	Negative charged surface: 246.836	Volume: 361.75
Hydrophobic surface: 532.373	Hydrophilic surface: 140.265

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: 1

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Ions/Tautomers related molecules: no related molecules available.