MMsINC Database Search


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MMsINC code: MMs00893007

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NC1CCCCC1)Cc1ccc(-n2cccc2)cc1

InChI:

InChI=1/C18H22N2O/c21-18(19-16-6-2-1-3-7-16)14-15-8-10-17(11-9-15)20-12-4-5-13-20/h4-5,8-13,16H,1-3,6-7,14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2344 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.22471	SlogP: 3.46867	Reactive groups: 0

Topological Properties
Globularity: 0.0590696	Sterimol/B1: 2.95192	Sterimol/B2: 3.14831	Sterimol/B3: 4.32152
Sterimol/B4: 5.37514	Sterimol/L: 17.6388

Surface and Volume Properties
Accessible surface: 562.99	Positive charged surface: 355.686	Negative charged surface: 207.304	Volume: 294.5
Hydrophobic surface: 490.81	Hydrophilic surface: 72.18

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

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Ions/Tautomers related molecules: no related molecules available.