MMsINC Database Search


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MMsINC code: MMs00503342

Type: Ionized
Formula: C₁₄H₂₀NO+

SMILES:

OC1(CC2[NH+](C(C1)CC2)C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-15-12-7-8-13(15)10-14(16,9-12)11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/p+1/t12-,13+,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6852 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -2.13416	SlogP: 1.0252	Reactive groups: 0

Topological Properties
Globularity: 0.216494	Sterimol/B1: 3.50888	Sterimol/B2: 3.83815	Sterimol/B3: 4.08314
Sterimol/B4: 4.20341	Sterimol/L: 12.5638

Surface and Volume Properties
Accessible surface: 420.123	Positive charged surface: 313.274	Negative charged surface: 106.848	Volume: 232.375
Hydrophobic surface: 352.464	Hydrophilic surface: 67.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00503341
CHEMBLOCK-ZINC00238878