MMsINC Database Search


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MMsINC code: MMs00315692

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O1c2cc(NCCO)c3c(c2Nc2c1cccc2C)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C23H18N2O4/c1-12-5-4-8-16-20(12)25-21-17(29-16)11-15(24-9-10-26)18-19(21)23(28)14-7-3-2-6-13(14)22(18)27/h2-8,11,24-26H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.38 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -5.80866	SlogP: 4.02392	Reactive groups: 0

Topological Properties
Globularity: 0.0106364	Sterimol/B1: 2.58948	Sterimol/B2: 2.72314	Sterimol/B3: 5.98404
Sterimol/B4: 8.09151	Sterimol/L: 15.5201

Surface and Volume Properties
Accessible surface: 611.052	Positive charged surface: 396.216	Negative charged surface: 214.836	Volume: 351.625
Hydrophobic surface: 506.338	Hydrophilic surface: 104.714

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.