MMsINC Database Search


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MMsINC code: MMs02170867

Type: Ionized
Formula: C₁₈H₂₆N₅O+

SMILES:

O=C(NCc1ccc(N2CC[NH+](CC2)C)cc1)c1nn(C)c(c1)C

InChI:

InChI=1/C18H25N5O/c1-14-12-17(20-22(14)3)18(24)19-13-15-4-6-16(7-5-15)23-10-8-21(2)9-11-23/h4-7,12H,8-11,13H2,1-3H3,(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6397 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -2.04502	SlogP: 0.61882	Reactive groups: 0

Topological Properties
Globularity: 0.0526076	Sterimol/B1: 2.95716	Sterimol/B2: 3.56567	Sterimol/B3: 3.61832
Sterimol/B4: 7.00922	Sterimol/L: 18.4317

Surface and Volume Properties
Accessible surface: 638.087	Positive charged surface: 496.322	Negative charged surface: 141.766	Volume: 339.625
Hydrophobic surface: 502.676	Hydrophilic surface: 135.411

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:

MMs02170866
MAYBRIDGE-ZINC04362548