MMsINC Database Search


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MMsINC code: MMs01976769

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C21H18N2O3/c1-3-23-17-12-11-16(13-8-6-9-15(19(13)17)21(23)25)22-20(24)14-7-4-5-10-18(14)26-2/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)=122.841 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.82884	SlogP: 4.0808	Reactive groups: 0

Topological Properties
Globularity: 0.0295029	Sterimol/B1: 2.12745	Sterimol/B2: 3.08712	Sterimol/B3: 4.25152
Sterimol/B4: 8.09421	Sterimol/L: 16.3654

Surface and Volume Properties
Accessible surface: 591.032	Positive charged surface: 372.786	Negative charged surface: 207.146	Volume: 328.75
Hydrophobic surface: 497.952	Hydrophilic surface: 93.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.