MMsINC Database Search


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MMsINC code: MMs02673784

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9154 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.63286	SlogP: 2.77252	Reactive groups: 0

Topological Properties
Globularity: 0.0391526	Sterimol/B1: 2.92574	Sterimol/B2: 3.26505	Sterimol/B3: 3.27205
Sterimol/B4: 4.61762	Sterimol/L: 15.7086

Surface and Volume Properties
Accessible surface: 466.475	Positive charged surface: 313.639	Negative charged surface: 152.836	Volume: 220.5
Hydrophobic surface: 365.88	Hydrophilic surface: 100.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.