MMsINC Database Search


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MMsINC code: MMs02653450

Type: Neutral
Formula: C₁₃H₂₂N₂O

SMILES:

O=C(N(Cc1n(ccc1)C)CCC)C(C)C

InChI:

InChI=1/C13H22N2O/c1-5-8-15(13(16)11(2)3)10-12-7-6-9-14(12)4/h6-7,9,11H,5,8,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3591 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -0.85505	SlogP: 3.0453	Reactive groups: 0

Topological Properties
Globularity: 0.12858	Sterimol/B1: 2.16382	Sterimol/B2: 2.72742	Sterimol/B3: 3.93751
Sterimol/B4: 8.00329	Sterimol/L: 11.9477

Surface and Volume Properties
Accessible surface: 456.392	Positive charged surface: 314.315	Negative charged surface: 142.076	Volume: 245.625
Hydrophobic surface: 346.911	Hydrophilic surface: 109.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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.