MMsINC Database Search


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MMsINC code: MMs00138647

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1CCC(CC1)C)c1ccccc1N

InChI:

InChI=1/C13H18N2O/c1-10-6-8-15(9-7-10)13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7977 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.41527	SlogP: 2.1409	Reactive groups: 0

Topological Properties
Globularity: 0.157018	Sterimol/B1: 2.2564	Sterimol/B2: 3.65499	Sterimol/B3: 4.55906
Sterimol/B4: 5.04766	Sterimol/L: 13.1469

Surface and Volume Properties
Accessible surface: 439.85	Positive charged surface: 310.782	Negative charged surface: 129.068	Volume: 227.5
Hydrophobic surface: 343.367	Hydrophilic surface: 96.483

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.