MMsINC Database Search


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MMsINC code: MMs00334105

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.943 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.99966	SlogP: 2.9975	Reactive groups: 0

Topological Properties
Globularity: 0.0885163	Sterimol/B1: 2.30171	Sterimol/B2: 2.97502	Sterimol/B3: 5.44509
Sterimol/B4: 9.29992	Sterimol/L: 15.2977

Surface and Volume Properties
Accessible surface: 597.113	Positive charged surface: 386.485	Negative charged surface: 204.807	Volume: 336
Hydrophobic surface: 517.264	Hydrophilic surface: 79.849

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.