MMsINC Database Search


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MMsINC code: MMs01179849

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ccncc1)C1CCCCC1)cccc2

InChI:

InChI=1/C21H22N2O2/c24-21(20-14-17-6-4-5-9-19(17)25-20)23(18-7-2-1-3-8-18)15-16-10-12-22-13-11-16/h4-6,9-14,18H,1-3,7-8,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5073 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.00417	SlogP: 5.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0910321	Sterimol/B1: 2.99587	Sterimol/B2: 3.21566	Sterimol/B3: 3.84716
Sterimol/B4: 7.96763	Sterimol/L: 15.7428

Surface and Volume Properties
Accessible surface: 570.044	Positive charged surface: 393.879	Negative charged surface: 170.078	Volume: 331.5
Hydrophobic surface: 527.65	Hydrophilic surface: 42.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.