MMsINC Database Search


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MMsINC code: MMs01434094

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1CCN(CC1)C(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H22N2O3/c1-14(20(25)22-11-9-17(23)10-12-22)21-19(24)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,14H,9-13H2,1H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.558 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.10818	SlogP: 2.07847	Reactive groups: 0

Topological Properties
Globularity: 0.085676	Sterimol/B1: 2.28617	Sterimol/B2: 3.2828	Sterimol/B3: 4.46674
Sterimol/B4: 8.12542	Sterimol/L: 15.9172

Surface and Volume Properties
Accessible surface: 608.169	Positive charged surface: 372.062	Negative charged surface: 227.165	Volume: 329.875
Hydrophobic surface: 484.749	Hydrophilic surface: 123.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.