MMsINC Database Search


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MMsINC code: MMs02640500

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C13H18N2O/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9976 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.47911	SlogP: 1.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0869079	Sterimol/B1: 3.14366	Sterimol/B2: 3.66481	Sterimol/B3: 3.80465
Sterimol/B4: 4.12245	Sterimol/L: 14.3833

Surface and Volume Properties
Accessible surface: 446.226	Positive charged surface: 313.345	Negative charged surface: 132.881	Volume: 227.375
Hydrophobic surface: 399.388	Hydrophilic surface: 46.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02640501
PUBCHEM-ZINC00214551