MMsINC Database Search


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MMsINC code: MMs00004109

Type: Ionized
Formula: C₁₃H₁₈NO+

SMILES:

O=C1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3991 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -1.53744	SlogP: 0.47687	Reactive groups: 0

Topological Properties
Globularity: 0.0734969	Sterimol/B1: 2.99992	Sterimol/B2: 3.45393	Sterimol/B3: 3.52071
Sterimol/B4: 3.71989	Sterimol/L: 14.6926

Surface and Volume Properties
Accessible surface: 445.294	Positive charged surface: 299.951	Negative charged surface: 145.343	Volume: 220.5
Hydrophobic surface: 378.523	Hydrophilic surface: 66.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00004108
ACROSORGANICS-ZINC00119408