MMsINC Database Search


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MMsINC code: MMs00298320

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)CCCCC

InChI:

InChI=1/C18H22N2O/c1-2-3-4-5-18(21)20-17-8-6-15(7-9-17)14-16-10-12-19-13-11-16/h6-13H,2-5,14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6658 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.2	SlogP: 4.19117	Reactive groups: 0

Topological Properties
Globularity: 0.0359658	Sterimol/B1: 3.41889	Sterimol/B2: 3.8125	Sterimol/B3: 3.84405
Sterimol/B4: 4.76229	Sterimol/L: 19.2808

Surface and Volume Properties
Accessible surface: 589.72	Positive charged surface: 428.2	Negative charged surface: 161.52	Volume: 300.875
Hydrophobic surface: 506.537	Hydrophilic surface: 83.183

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

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Ions/Tautomers related molecules: no related molecules available.