MMsINC Database Search


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MMsINC code: MMs00445339

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

O(CCC[NH2+]C)c1ccccc1C

InChI:

InChI=1/C11H17NO/c1-10-6-3-4-7-11(10)13-9-5-8-12-2/h3-4,6-7,12H,5,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6742 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.54005	SlogP: 0.95712	Reactive groups: 0

Topological Properties
Globularity: 0.0238717	Sterimol/B1: 2.0473	Sterimol/B2: 2.3848	Sterimol/B3: 2.39168
Sterimol/B4: 6.7938	Sterimol/L: 14.8053

Surface and Volume Properties
Accessible surface: 439.271	Positive charged surface: 342.618	Negative charged surface: 96.6534	Volume: 204.875
Hydrophobic surface: 375.713	Hydrophilic surface: 63.558

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:

MMs00445338
ASINEX-ZINC06681865