MMsINC Database Search


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MMsINC code: MMs02675923

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(Nc1cc(N(CCC)CCC)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2556 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.5797	SlogP: 3.2714	Reactive groups: 0

Topological Properties
Globularity: 0.0696703	Sterimol/B1: 2.58826	Sterimol/B2: 2.91694	Sterimol/B3: 3.71707
Sterimol/B4: 8.1406	Sterimol/L: 14.7266

Surface and Volume Properties
Accessible surface: 506.462	Positive charged surface: 345.225	Negative charged surface: 161.237	Volume: 257
Hydrophobic surface: 398.667	Hydrophilic surface: 107.795

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.