MMsINC Database Search


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MMsINC code: MMs02673792

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1cc(ccc1)C)NCC(C)C

InChI:

InChI=1/C12H18N2O/c1-9(2)8-13-12(15)14-11-6-4-5-10(3)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)=18.9066 kcal/mol

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

Topological Properties
Globularity: 0.0256144	Sterimol/B1: 2.09297	Sterimol/B2: 2.8771	Sterimol/B3: 2.92754
Sterimol/B4: 6.5014	Sterimol/L: 14.6896

Surface and Volume Properties
Accessible surface: 463.393	Positive charged surface: 315.777	Negative charged surface: 147.616	Volume: 221
Hydrophobic surface: 363.156	Hydrophilic surface: 100.237

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.