MMsINC Database Search


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MMsINC code: MMs03465729

Type: Neutral
Formula: C₁₇H₂₃N₅O₂+2

SMILES:

O\N=C\c1cc[n+](cc1)CCN(CC[n+]1ccc(cc1)\C=N\O)C

InChI:

InChI=1/C17H21N5O2/c1-20(10-12-21-6-2-16(3-7-21)14-18-23)11-13-22-8-4-17(5-9-22)15-19-24/h2-9,14-15H,10-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.683 kcal/mol

Physical Properties
Molecular Weight: 329.404 g/mol	logS: 0.05727	SlogP: 1.0426	Reactive groups: 0

Topological Properties
Globularity: 0.0532453	Sterimol/B1: 2.05564	Sterimol/B2: 3.54766	Sterimol/B3: 3.98596
Sterimol/B4: 7.68326	Sterimol/L: 21.2859

Surface and Volume Properties
Accessible surface: 643.114	Positive charged surface: 495.942	Negative charged surface: 147.171	Volume: 330.625
Hydrophobic surface: 381.718	Hydrophilic surface: 261.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
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.