MMsINC Database Search


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MMsINC code: MMs00363825

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O=C1N(CC)C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1

InChI:

InChI=1/C21H15NO3/c1-2-22-20(24)16-10-6-9-14-15(11-12-17(18(14)16)21(22)25)19(23)13-7-4-3-5-8-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3508 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -6.21263	SlogP: 3.6867	Reactive groups: 0

Topological Properties
Globularity: 0.112219	Sterimol/B1: 3.01308	Sterimol/B2: 4.54297	Sterimol/B3: 5.28866
Sterimol/B4: 5.73372	Sterimol/L: 16.3041

Surface and Volume Properties
Accessible surface: 546.324	Positive charged surface: 295.719	Negative charged surface: 242.615	Volume: 309.75
Hydrophobic surface: 435.573	Hydrophilic surface: 110.751

Pharmacophoric Properties
Hydrogen bond donors: 0	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.