MMsINC Database Search


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MMsINC code: MMs00816696

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C13H19NO/c1-11-2-4-12(5-3-11)10-14-8-6-13(15)7-9-14/h2-5,13,15H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1431 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -2.0557	SlogP: 0.80102	Reactive groups: 0

Topological Properties
Globularity: 0.124463	Sterimol/B1: 3.19478	Sterimol/B2: 3.28859	Sterimol/B3: 4.38755
Sterimol/B4: 4.63713	Sterimol/L: 13.951

Surface and Volume Properties
Accessible surface: 451.752	Positive charged surface: 331.322	Negative charged surface: 120.43	Volume: 227.375
Hydrophobic surface: 383.383	Hydrophilic surface: 68.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00816695
CHEMBRIDGE-ZINC04977812