MMsINC Database Search


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MMsINC code: MMs02868959

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NC(CC(C)C)C)c1ccncc1

InChI:

InChI=1/C12H18N2O/c1-9(2)8-10(3)14-12(15)11-4-6-13-7-5-11/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2033 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.1595	SlogP: 2.246	Reactive groups: 0

Topological Properties
Globularity: 0.156678	Sterimol/B1: 2.1057	Sterimol/B2: 3.75438	Sterimol/B3: 5.15211
Sterimol/B4: 5.18335	Sterimol/L: 13.0529

Surface and Volume Properties
Accessible surface: 450.244	Positive charged surface: 317.759	Negative charged surface: 132.485	Volume: 222.375
Hydrophobic surface: 343.226	Hydrophilic surface: 107.018

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.