MMsINC Database Search


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MMsINC code: MMs01793841

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)CCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2322 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.81529	SlogP: 4.28784	Reactive groups: 0

Topological Properties
Globularity: 0.0198755	Sterimol/B1: 2.1073	Sterimol/B2: 2.72464	Sterimol/B3: 2.72704
Sterimol/B4: 12.4121	Sterimol/L: 16.1349

Surface and Volume Properties
Accessible surface: 608.707	Positive charged surface: 356.408	Negative charged surface: 240.025	Volume: 322.75
Hydrophobic surface: 541.295	Hydrophilic surface: 67.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.