MMsINC Database Search


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MMsINC code: MMs00399781

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCN1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C14H20N2O/c1-12-6-5-9-16(10-12)11-15-14(17)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2113 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.09032	SlogP: 2.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0757316	Sterimol/B1: 2.68612	Sterimol/B2: 2.91068	Sterimol/B3: 3.97167
Sterimol/B4: 5.04572	Sterimol/L: 15.3885

Surface and Volume Properties
Accessible surface: 479.434	Positive charged surface: 336.801	Negative charged surface: 142.632	Volume: 244.875
Hydrophobic surface: 410.166	Hydrophilic surface: 69.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.