MMsINC Database Search


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MMsINC code: MMs02306374

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O(\N=C\c1nc(ccc1)C)CCC(C)C

InChI:

InChI=1/C12H18N2O/c1-10(2)7-8-15-13-9-12-6-4-5-11(3)14-12/h4-6,9-10H,7-8H2,1-3H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9673 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.38613	SlogP: 2.78662	Reactive groups: 0

Topological Properties
Globularity: 0.0259385	Sterimol/B1: 2.0144	Sterimol/B2: 2.54413	Sterimol/B3: 3.53799
Sterimol/B4: 6.71379	Sterimol/L: 15.8069

Surface and Volume Properties
Accessible surface: 492.231	Positive charged surface: 343.306	Negative charged surface: 148.925	Volume: 228.125
Hydrophobic surface: 399.218	Hydrophilic surface: 93.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.