MMsINC Database Search


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MMsINC code: MMs03211727

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(=O)c1cc(ccc1N)Cc1ccc(N)cc1)CC

InChI:

InChI=1/C16H18N2O2/c1-2-20-16(19)14-10-12(5-8-15(14)18)9-11-3-6-13(17)7-4-11/h3-8,10H,2,9,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3497 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.65196	SlogP: 2.61847	Reactive groups: 0

Topological Properties
Globularity: 0.106266	Sterimol/B1: 2.01148	Sterimol/B2: 3.71186	Sterimol/B3: 3.80423
Sterimol/B4: 8.72485	Sterimol/L: 13.8539

Surface and Volume Properties
Accessible surface: 534.252	Positive charged surface: 368.935	Negative charged surface: 165.317	Volume: 272.5
Hydrophobic surface: 371.691	Hydrophilic surface: 162.561

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.