MMsINC Database Search


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MMsINC code: MMs03835892

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(N(CCCC)C)NCc1ccc(cc1)C

InChI:

InChI=1/C14H22N2O/c1-4-5-10-16(3)14(17)15-11-13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.11852 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.78436	SlogP: 3.20292	Reactive groups: 0

Topological Properties
Globularity: 0.0627399	Sterimol/B1: 2.39865	Sterimol/B2: 3.49684	Sterimol/B3: 4.01588
Sterimol/B4: 5.2293	Sterimol/L: 17.5247

Surface and Volume Properties
Accessible surface: 529.408	Positive charged surface: 382.135	Negative charged surface: 147.274	Volume: 259
Hydrophobic surface: 466.741	Hydrophilic surface: 62.667

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.