MMsINC Database Search


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MMsINC code: MMs00596355

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C1NC(Cc2c1cccc2)(CC)CC

InChI:

InChI=1/C13H17NO/c1-3-13(4-2)9-10-7-5-6-8-11(10)12(15)14-13/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2104 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.77284	SlogP: 2.53127	Reactive groups: 0

Topological Properties
Globularity: 0.258285	Sterimol/B1: 2.27221	Sterimol/B2: 3.30668	Sterimol/B3: 4.71073
Sterimol/B4: 5.97738	Sterimol/L: 11.5152

Surface and Volume Properties
Accessible surface: 404.657	Positive charged surface: 250.425	Negative charged surface: 154.232	Volume: 215.125
Hydrophobic surface: 312.668	Hydrophilic surface: 91.989

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.