MMsINC Database Search


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MMsINC code: MMs00292263

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CCCC)c1ccccc1

InChI:

InChI=1/C21H22N2O2/c1-2-3-11-18(24)23-19(15-8-5-4-6-9-15)17-13-12-16-10-7-14-22-20(16)21(17)25/h4-10,12-14,19,25H,2-3,11H2,1H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4398 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.76507	SlogP: 4.4317	Reactive groups: 0

Topological Properties
Globularity: 0.108058	Sterimol/B1: 2.91562	Sterimol/B2: 3.67014	Sterimol/B3: 4.71803
Sterimol/B4: 8.33459	Sterimol/L: 17.861

Surface and Volume Properties
Accessible surface: 619.912	Positive charged surface: 403.044	Negative charged surface: 211.613	Volume: 337.5
Hydrophobic surface: 515.434	Hydrophilic surface: 104.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.