MMsINC Database Search


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MMsINC code: MMs03366967

Type: Neutral
Formula: C₁₇H₂₂N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCc1ccccc1)NCCC)C

InChI:

InChI=1/C17H21N5O2/c1-3-10-18-16-19-14-13(15(23)20-17(24)21(14)2)22(16)11-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H2,18,19,20,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.1855 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.52648	SlogP: 1.93277	Reactive groups: 0

Topological Properties
Globularity: 0.0318452	Sterimol/B1: 2.48266	Sterimol/B2: 2.72026	Sterimol/B3: 2.77739
Sterimol/B4: 11.6196	Sterimol/L: 15.2338

Surface and Volume Properties
Accessible surface: 588.819	Positive charged surface: 413.976	Negative charged surface: 174.843	Volume: 319.375
Hydrophobic surface: 417.223	Hydrophilic surface: 171.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.