MMsINC Database Search


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MMsINC code: MMs02301621

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(CC[NH+](C)C)c1cc2c(CC(C)C2=O)cc1

InChI:

InChI=1/C14H19NO2/c1-10-8-11-4-5-12(9-13(11)14(10)16)17-7-6-15(2)3/h4-5,9-10H,6-8H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2476 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -1.88123	SlogP: 0.58477	Reactive groups: 0

Topological Properties
Globularity: 0.0540406	Sterimol/B1: 2.91203	Sterimol/B2: 3.28589	Sterimol/B3: 4.08828
Sterimol/B4: 5.49255	Sterimol/L: 15.4399

Surface and Volume Properties
Accessible surface: 500.053	Positive charged surface: 390.062	Negative charged surface: 109.991	Volume: 247.625
Hydrophobic surface: 385.887	Hydrophilic surface: 114.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02301620
NCID-ZINC01665461