MMsINC Database Search


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MMsINC code: MMs01526629

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O(C)c1c2CCCN3CCCc(c23)cc1

InChI:

InChI=1/C13H17NO/c1-15-12-7-6-10-4-2-8-14-9-3-5-11(12)13(10)14/h6-7H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5532 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.13395	SlogP: 2.39394	Reactive groups: 0

Topological Properties
Globularity: 0.0716184	Sterimol/B1: 2.83201	Sterimol/B2: 3.05884	Sterimol/B3: 4.34493
Sterimol/B4: 5.68868	Sterimol/L: 12.0717

Surface and Volume Properties
Accessible surface: 414.022	Positive charged surface: 344.708	Negative charged surface: 69.3146	Volume: 211.5
Hydrophobic surface: 395.157	Hydrophilic surface: 18.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.