MMsINC Database Search


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MMsINC code: MMs02808242

Type: Neutral
Formula: C₁₃H₂₂N₂O

SMILES:

O=C(NCC(C)C)c1n(ccc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1437 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -1.48266	SlogP: 2.7963	Reactive groups: 0

Topological Properties
Globularity: 0.0643095	Sterimol/B1: 2.97967	Sterimol/B2: 3.14043	Sterimol/B3: 3.71068
Sterimol/B4: 7.05463	Sterimol/L: 13.7458

Surface and Volume Properties
Accessible surface: 480.728	Positive charged surface: 332.053	Negative charged surface: 148.675	Volume: 248
Hydrophobic surface: 360.97	Hydrophilic surface: 119.758

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.