MMsINC Database Search


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MMsINC code: MMs03469184

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

Oc1cc(ccc1)C[NH2+]CCCC

InChI:

InChI=1/C11H17NO/c1-2-3-7-12-9-10-5-4-6-11(13)8-10/h4-6,8,12-13H,2-3,7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5099 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.78324	SlogP: 1.5221	Reactive groups: 0

Topological Properties
Globularity: 0.0707412	Sterimol/B1: 2.37071	Sterimol/B2: 3.64729	Sterimol/B3: 4.30146
Sterimol/B4: 4.38634	Sterimol/L: 14.7217

Surface and Volume Properties
Accessible surface: 441.27	Positive charged surface: 322.148	Negative charged surface: 119.122	Volume: 204.375
Hydrophobic surface: 339.861	Hydrophilic surface: 101.409

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

search links for this molecule:

Parent related molecule:

MMs03469183
PUBCHEM-ZINC05973586