MMsINC Database Search


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MMsINC code: MMs02293214

Type: Ionized
Formula: C₁₄H₁₉N₂O₂+

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)C(C[NH+](C)C)C

InChI:

InChI=1/C14H18N2O2/c1-10(9-16(2)3)18-14(17)13-8-11-6-4-5-7-12(11)15-13/h4-8,10,15H,9H2,1-3H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1506 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.41014	SlogP: 0.8577	Reactive groups: 0

Topological Properties
Globularity: 0.129073	Sterimol/B1: 2.37949	Sterimol/B2: 2.48252	Sterimol/B3: 5.19967
Sterimol/B4: 7.05824	Sterimol/L: 13.9163

Surface and Volume Properties
Accessible surface: 505.23	Positive charged surface: 348.108	Negative charged surface: 150.881	Volume: 257.375
Hydrophobic surface: 386.754	Hydrophilic surface: 118.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02293213
NCID-ZINC01654527