MMsINC Database Search


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MMsINC code: MMs03477378

Type: Neutral
Formula: C₁₇H₂₂N₅O₂+

SMILES:

O=C1NC(=O)N(C=2NC(=[N+](CC)CC)N(C1=2)Cc1ccccc1)C

InChI:

InChI=1/C17H21N5O2/c1-4-21(5-2)16-18-14-13(15(23)19-17(24)20(14)3)22(16)11-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3,(H,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0006 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -3.17072	SlogP: 1.1172	Reactive groups: 0

Topological Properties
Globularity: 0.257255	Sterimol/B1: 2.11864	Sterimol/B2: 2.3908	Sterimol/B3: 5.71926
Sterimol/B4: 9.5453	Sterimol/L: 12.7573

Surface and Volume Properties
Accessible surface: 546.696	Positive charged surface: 380.526	Negative charged surface: 166.17	Volume: 319.375
Hydrophobic surface: 371.743	Hydrophilic surface: 174.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.