MMsINC Database Search


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MMsINC code: MMs02359375

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccccc1)N(Cc1ccccc1)CCCC

InChI:

InChI=1/C18H22N2O/c1-2-3-14-20(15-16-10-6-4-7-11-16)18(21)19-17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7366 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.1343	SlogP: 4.7872	Reactive groups: 0

Topological Properties
Globularity: 0.13524	Sterimol/B1: 2.35219	Sterimol/B2: 3.46719	Sterimol/B3: 4.05704
Sterimol/B4: 11.2536	Sterimol/L: 14.5234

Surface and Volume Properties
Accessible surface: 566.166	Positive charged surface: 360.203	Negative charged surface: 205.964	Volume: 302.25
Hydrophobic surface: 517.165	Hydrophilic surface: 49.001

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.