MMsINC Database Search


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MMsINC code: MMs02671235

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)NCC1CCCCC1

InChI:

InChI=1/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5621 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -3.60256	SlogP: 3.3884	Reactive groups: 0

Topological Properties
Globularity: 0.0491605	Sterimol/B1: 3.0191	Sterimol/B2: 3.1483	Sterimol/B3: 3.41852
Sterimol/B4: 3.91905	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 489.93	Positive charged surface: 347.47	Negative charged surface: 142.46	Volume: 243.875
Hydrophobic surface: 430.422	Hydrophilic surface: 59.508

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.