MMsINC Database Search


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MMsINC code: MMs00783482

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)CCCCC

InChI:

InChI=1/C18H28N2O/c1-2-3-5-10-18(21)19-17-11-13-20(14-12-17)15-16-8-6-4-7-9-16/h4,6-9,17H,2-3,5,10-15H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9001 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -3.73607	SlogP: 3.6139	Reactive groups: 0

Topological Properties
Globularity: 0.0422487	Sterimol/B1: 3.5939	Sterimol/B2: 3.60764	Sterimol/B3: 3.7821
Sterimol/B4: 5.74446	Sterimol/L: 19.1604

Surface and Volume Properties
Accessible surface: 602.047	Positive charged surface: 449.179	Negative charged surface: 152.868	Volume: 318
Hydrophobic surface: 531.861	Hydrophilic surface: 70.186

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

MMs00783483
CHEMBRIDGE-ZINC04749957