MMsINC Database Search


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MMsINC code: MMs00611126

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)CCC1CCCC1

InChI:

InChI=1/C20H24N2O/c23-20(15-10-16-6-4-5-7-16)22-19-13-11-18(12-14-19)21-17-8-2-1-3-9-17/h1-3,8-9,11-14,16,21H,4-7,10,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.183 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.89048	SlogP: 5.3391	Reactive groups: 0

Topological Properties
Globularity: 0.0289576	Sterimol/B1: 2.63556	Sterimol/B2: 3.26877	Sterimol/B3: 3.34692
Sterimol/B4: 5.25264	Sterimol/L: 20.1506

Surface and Volume Properties
Accessible surface: 607.202	Positive charged surface: 414.627	Negative charged surface: 192.575	Volume: 325.75
Hydrophobic surface: 547.478	Hydrophilic surface: 59.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.