MMsINC Database Search


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MMsINC code: MMs00328836

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(CC1CCNCC1)Cc1ccccc1

InChI:

InChI=1/C13H19NO/c1-2-4-12(5-3-1)10-15-11-13-6-8-14-9-7-13/h1-5,13-14H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2148 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.89673	SlogP: 2.4692	Reactive groups: 0

Topological Properties
Globularity: 0.0855754	Sterimol/B1: 2.92735	Sterimol/B2: 3.53995	Sterimol/B3: 4.0108
Sterimol/B4: 4.37063	Sterimol/L: 14.3853

Surface and Volume Properties
Accessible surface: 462.714	Positive charged surface: 345.945	Negative charged surface: 116.769	Volume: 224.125
Hydrophobic surface: 426.425	Hydrophilic surface: 36.289

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

MMs00328837
ASINEX-ZINC04384242