MMsINC Database Search


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MMsINC code: MMs02453232

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C1N(NC(C1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C13H18N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8452 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.14155	SlogP: 2.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0968582	Sterimol/B1: 3.34755	Sterimol/B2: 3.64143	Sterimol/B3: 3.70532
Sterimol/B4: 4.53309	Sterimol/L: 13.6451

Surface and Volume Properties
Accessible surface: 437.429	Positive charged surface: 270.611	Negative charged surface: 166.818	Volume: 229.625
Hydrophobic surface: 338.372	Hydrophilic surface: 99.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.