MMsINC Database Search


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MMsINC code: MMs00139952

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(Nc1ccccc1N1CCCC1)CC

InChI:

InChI=1/C13H18N2O/c1-2-13(16)14-11-7-3-4-8-12(11)15-9-5-6-10-15/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.01 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.27589	SlogP: 2.6353	Reactive groups: 0

Topological Properties
Globularity: 0.0936597	Sterimol/B1: 2.9383	Sterimol/B2: 3.2126	Sterimol/B3: 3.95217
Sterimol/B4: 6.82106	Sterimol/L: 12.8876

Surface and Volume Properties
Accessible surface: 458.097	Positive charged surface: 336.282	Negative charged surface: 121.815	Volume: 230.875
Hydrophobic surface: 384.304	Hydrophilic surface: 73.793

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.