MMsINC Database Search


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MMsINC code: MMs03883625

Type: Ionized
Formula: C₁₇H₂₉N₄O+

SMILES:

OCCNc1nc2cc(C)c(cc2n1CC[NH+](CC)CC)C

InChI:

InChI=1/C17H28N4O/c1-5-20(6-2)8-9-21-16-12-14(4)13(3)11-15(16)19-17(21)18-7-10-22/h11-12,22H,5-10H2,1-4H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1382 kcal/mol

Physical Properties
Molecular Weight: 305.446 g/mol	logS: -3.37001	SlogP: 1.24844	Reactive groups: 0

Topological Properties
Globularity: 0.0679652	Sterimol/B1: 2.44854	Sterimol/B2: 2.52336	Sterimol/B3: 4.67762
Sterimol/B4: 10.7504	Sterimol/L: 14.8123

Surface and Volume Properties
Accessible surface: 593.788	Positive charged surface: 445.953	Negative charged surface: 147.834	Volume: 334.75
Hydrophobic surface: 469.495	Hydrophilic surface: 124.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03883624
PUBCHEM-ZINC06869555