MMsINC Database Search


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MMsINC code: MMs00402162

Type: Ionized
Formula: C₁₄H₁₉N₄O₂+

SMILES:

Oc1c2c(ncc1NC(=O)NCC[NH+](C)C)cccc2

InChI:

InChI=1/C14H18N4O2/c1-18(2)8-7-15-14(20)17-12-9-16-11-6-4-3-5-10(11)13(12)19/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H2,15,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4644 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -1.52828	SlogP: 0.2064	Reactive groups: 0

Topological Properties
Globularity: 0.0303688	Sterimol/B1: 2.50218	Sterimol/B2: 2.58187	Sterimol/B3: 4.23897
Sterimol/B4: 5.66249	Sterimol/L: 17.4816

Surface and Volume Properties
Accessible surface: 533.548	Positive charged surface: 407.43	Negative charged surface: 120.499	Volume: 271.125
Hydrophobic surface: 358.669	Hydrophilic surface: 174.879

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00402161
ASINEX-ZINC04907329