MMsINC Database Search


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MMsINC code: MMs01976849

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(NC(=O)c1cc(ccc1)C)cc2)CC

InChI:

InChI=1/C21H18N2O2/c1-3-23-18-11-10-17(15-8-5-9-16(19(15)18)21(23)25)22-20(24)14-7-4-6-13(2)12-14/h4-12H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.235 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -6.25238	SlogP: 4.38062	Reactive groups: 0

Topological Properties
Globularity: 0.0239211	Sterimol/B1: 2.32748	Sterimol/B2: 2.41525	Sterimol/B3: 3.70065
Sterimol/B4: 8.19027	Sterimol/L: 16.9231

Surface and Volume Properties
Accessible surface: 580.683	Positive charged surface: 334.237	Negative charged surface: 235.046	Volume: 320.75
Hydrophobic surface: 484.063	Hydrophilic surface: 96.62

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.