MMsINC Database Search


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MMsINC code: MMs00591784

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C12H18N2O/c1-4-14(5-2)12-8-6-11(7-9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7531 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.17616	SlogP: 2.4912	Reactive groups: 0

Topological Properties
Globularity: 0.0510825	Sterimol/B1: 2.24953	Sterimol/B2: 2.27315	Sterimol/B3: 3.5729
Sterimol/B4: 6.65697	Sterimol/L: 13.212

Surface and Volume Properties
Accessible surface: 446.092	Positive charged surface: 302.468	Negative charged surface: 143.623	Volume: 222.125
Hydrophobic surface: 333.244	Hydrophilic surface: 112.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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.