MMsINC Database Search


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MMsINC code: MMs00104778

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(NC1CCCC1)c1ccccc1C

InChI:

InChI=1/C13H17NO/c1-10-6-2-5-9-12(10)13(15)14-11-7-3-4-8-11/h2,5-6,9,11H,3-4,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8202 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.96085	SlogP: 2.66742	Reactive groups: 0

Topological Properties
Globularity: 0.0600458	Sterimol/B1: 1.96934	Sterimol/B2: 3.25505	Sterimol/B3: 3.42632
Sterimol/B4: 6.80007	Sterimol/L: 13.2664

Surface and Volume Properties
Accessible surface: 435.444	Positive charged surface: 292.281	Negative charged surface: 143.162	Volume: 217.875
Hydrophobic surface: 411.869	Hydrophilic surface: 23.575

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.