MMsINC Database Search


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MMsINC code: MMs02306025

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

O(C)c1ccccc1CC(O)C[NH2+]CC(C)C

InChI:

InChI=1/C14H23NO2/c1-11(2)9-15-10-13(16)8-12-6-4-5-7-14(12)17-3/h4-7,11,13,15-16H,8-10H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6753 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -1.74105	SlogP: 0.81797	Reactive groups: 0

Topological Properties
Globularity: 0.0675693	Sterimol/B1: 2.21613	Sterimol/B2: 3.62274	Sterimol/B3: 4.65333
Sterimol/B4: 6.28716	Sterimol/L: 15.7465

Surface and Volume Properties
Accessible surface: 522.117	Positive charged surface: 404.629	Negative charged surface: 117.488	Volume: 263.75
Hydrophobic surface: 435.819	Hydrophilic surface: 86.298

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:

MMs02306024
NCID-ZINC01669907