MMsINC Database Search


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MMsINC code: MMs02643899

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC1CC[NH+](CC1)Cc1ccccc1C

InChI:

InChI=1/C13H19NO/c1-11-4-2-3-5-12(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)=27.7341 kcal/mol

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

Topological Properties
Globularity: 0.156054	Sterimol/B1: 2.08521	Sterimol/B2: 2.99315	Sterimol/B3: 4.03318
Sterimol/B4: 6.45451	Sterimol/L: 12.8741

Surface and Volume Properties
Accessible surface: 432.963	Positive charged surface: 307.454	Negative charged surface: 125.509	Volume: 227.875
Hydrophobic surface: 370.241	Hydrophilic surface: 62.722

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:

MMs02643898
PUBCHEM-ZINC00238396