MMsINC Database Search


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MMsINC code: MMs00723868

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O(CC[NH2+]C(CO)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H19NO2/c1-12(11-17)16-9-10-18-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,16-17H,9-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1033 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.18036	SlogP: 1.1628	Reactive groups: 0

Topological Properties
Globularity: 0.0728182	Sterimol/B1: 3.08945	Sterimol/B2: 4.30141	Sterimol/B3: 4.44767
Sterimol/B4: 5.26439	Sterimol/L: 14.3203

Surface and Volume Properties
Accessible surface: 504.254	Positive charged surface: 346.158	Negative charged surface: 147.738	Volume: 261.25
Hydrophobic surface: 428.984	Hydrophilic surface: 75.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00723867
CHEMBRIDGE-ZINC02839088