MMsINC Database Search


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MMsINC code: MMs02362117

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1C(CNCC1C)C)c1ccccc1

InChI:

InChI=1/C13H18N2O/c1-10-8-14-9-11(2)15(10)13(16)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.674 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.99522	SlogP: 1.509	Reactive groups: 0

Topological Properties
Globularity: 0.162905	Sterimol/B1: 2.1618	Sterimol/B2: 2.99698	Sterimol/B3: 5.1366
Sterimol/B4: 5.86289	Sterimol/L: 12.2004

Surface and Volume Properties
Accessible surface: 426.731	Positive charged surface: 292.739	Negative charged surface: 133.992	Volume: 225.625
Hydrophobic surface: 341.752	Hydrophilic surface: 84.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02362118
NCID-ZINC01750996