MMsINC Database Search


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MMsINC code: MMs01539632

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C21H20N2O3/c24-20(23-12-11-15-5-1-4-8-19(15)23)14-26-21(25)10-9-16-13-22-18-7-3-2-6-17(16)18/h1-8,13,22H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4571 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.07421	SlogP: 3.23294	Reactive groups: 1

Topological Properties
Globularity: 0.0548996	Sterimol/B1: 2.60161	Sterimol/B2: 3.82709	Sterimol/B3: 5.09426
Sterimol/B4: 6.69368	Sterimol/L: 19.3466

Surface and Volume Properties
Accessible surface: 631.632	Positive charged surface: 384.924	Negative charged surface: 242.055	Volume: 336.125
Hydrophobic surface: 507.906	Hydrophilic surface: 123.726

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.