MMsINC Database Search


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MMsINC code: MMs02225321

Type: Ionized
Formula: C₁₄H₂₀N₃O₂+

SMILES:

O(C(=O)C(NCC[NH3+])Cc1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C14H19N3O2/c1-19-14(18)13(16-7-6-15)9-11-8-10-4-2-3-5-12(10)17-11/h2-5,8,13,16-17H,6-7,9,15H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7137 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.70481	SlogP: 0.08347	Reactive groups: 0

Topological Properties
Globularity: 0.0986461	Sterimol/B1: 2.39731	Sterimol/B2: 3.03871	Sterimol/B3: 3.6781
Sterimol/B4: 9.15094	Sterimol/L: 14.4627

Surface and Volume Properties
Accessible surface: 537.757	Positive charged surface: 403.848	Negative charged surface: 128.491	Volume: 267.625
Hydrophobic surface: 395.718	Hydrophilic surface: 142.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02225320
NCID-ZINC01563550