MMsINC Database Search


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MMsINC code: MMs02304427

Type: Ionized
Formula: C₁₂H₁₉NO

SMILES:

[O-]CC([NH2+]CCCC)c1ccccc1

InChI:

InChI=1/C12H18NO/c1-2-3-9-13-12(10-14)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/q-1/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.52845 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -2.01417	SlogP: 1.6172	Reactive groups: 0

Topological Properties
Globularity: 0.106546	Sterimol/B1: 3.00711	Sterimol/B2: 3.26589	Sterimol/B3: 4.04337
Sterimol/B4: 5.67167	Sterimol/L: 14.1959

Surface and Volume Properties
Accessible surface: 448.447	Positive charged surface: 299.803	Negative charged surface: 148.643	Volume: 217.25
Hydrophobic surface: 370.239	Hydrophilic surface: 78.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
Chiral centers: 1

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:

MMs02304426
NCID-ZINC01668326