MMsINC Database Search


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MMsINC code: MMs03023380

Type: Neutral
Formula: C₁₃H₂₂N₂O

SMILES:

O(Cc1ccc(N)cc1)CCN(CC)CC

InChI:

InChI=1/C13H22N2O/c1-3-15(4-2)9-10-16-11-12-5-7-13(14)8-6-12/h5-8H,3-4,9-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0978 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -1.77427	SlogP: 2.3936	Reactive groups: 0

Topological Properties
Globularity: 0.0953747	Sterimol/B1: 2.8875	Sterimol/B2: 3.7818	Sterimol/B3: 4.20137
Sterimol/B4: 5.27896	Sterimol/L: 14.4756

Surface and Volume Properties
Accessible surface: 502.13	Positive charged surface: 375.95	Negative charged surface: 126.18	Volume: 245.5
Hydrophobic surface: 389.757	Hydrophilic surface: 112.373

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03023381
PUBCHEM-ZINC03616994