MMsINC Database Search


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MMsINC code: MMs00600965

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

Oc1cc(ccc1)\C=N\C1CCCCC1

InChI:

InChI=1/C13H17NO/c15-13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12/h4-5,8-10,12,15H,1-3,6-7H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7223 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.59495	SlogP: 3.1438	Reactive groups: 0

Topological Properties
Globularity: 0.0781078	Sterimol/B1: 2.53553	Sterimol/B2: 3.52508	Sterimol/B3: 3.75332
Sterimol/B4: 5.24633	Sterimol/L: 14.3248

Surface and Volume Properties
Accessible surface: 450.783	Positive charged surface: 322.042	Negative charged surface: 128.74	Volume: 219.25
Hydrophobic surface: 386.85	Hydrophilic surface: 63.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.