MMsINC Database Search


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MMsINC code: MMs02984478

Type: Ionized
Formula: C₁₇H₂₅N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C17H24N4O/c1-5-13-14(6-2)20-16-11-12(7-8-15(16)19-13)17(22)18-9-10-21(3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0667 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -1.73403	SlogP: 0.62884	Reactive groups: 0

Topological Properties
Globularity: 0.0350744	Sterimol/B1: 2.5297	Sterimol/B2: 2.58045	Sterimol/B3: 4.53622
Sterimol/B4: 6.58733	Sterimol/L: 18.5246

Surface and Volume Properties
Accessible surface: 607.771	Positive charged surface: 468.149	Negative charged surface: 139.623	Volume: 319.75
Hydrophobic surface: 433.87	Hydrophilic surface: 173.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02984477
PUBCHEM-ZINC03040127