MMsINC Database Search


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MMsINC code: MMs03359774

Type: Ionized
Formula: C₁₈H₁₉N₄O+

SMILES:

O=C1c2c3n(-c4c1cccc4)cnc3ccc2NCC[NH+](C)C

InChI:

InChI=1/C18H18N4O/c1-21(2)10-9-19-13-7-8-14-17-16(13)18(23)12-5-3-4-6-15(12)22(17)11-20-14/h3-8,11,19H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3736 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -3.61972	SlogP: 1.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0182839	Sterimol/B1: 2.41137	Sterimol/B2: 3.76811	Sterimol/B3: 5.47552
Sterimol/B4: 5.80165	Sterimol/L: 16.5741

Surface and Volume Properties
Accessible surface: 554.924	Positive charged surface: 396.664	Negative charged surface: 158.26	Volume: 303.5
Hydrophobic surface: 429.246	Hydrophilic surface: 125.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03359772
PUBCHEM-ZINC05723876