MMsINC Database Search


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MMsINC code: MMs03728236

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1c2ncccc2c(cc1)\C=C\C=1C=CN(C2C=1C=CCC2=O)C

InChI:

InChI=1/C21H18N2O2/c1-23-13-11-15(17-4-2-6-19(25)21(17)23)8-7-14-9-10-18(24)20-16(14)5-3-12-22-20/h2-5,7-13,21,24H,6H2,1H3/b8-7+/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.017 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.42998	SlogP: 3.6069	Reactive groups: 0

Topological Properties
Globularity: 0.020581	Sterimol/B1: 2.39822	Sterimol/B2: 2.84069	Sterimol/B3: 4.02748
Sterimol/B4: 7.2856	Sterimol/L: 15.8372

Surface and Volume Properties
Accessible surface: 574.093	Positive charged surface: 359.452	Negative charged surface: 203.825	Volume: 320.875
Hydrophobic surface: 461.997	Hydrophilic surface: 112.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.