MMsINC Database Search


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MMsINC code: MMs03424792

Type: Neutral
Formula: C₁₈H₂₂N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)CCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C18H21N5O2/c1-3-4-5-12-6-8-13(9-7-12)22-10-11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h6-9H,3-5,10-11H2,1-2H3,(H,20,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4807 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -5.29136	SlogP: 2.36247	Reactive groups: 0

Topological Properties
Globularity: 0.0315455	Sterimol/B1: 2.08305	Sterimol/B2: 4.29828	Sterimol/B3: 4.49203
Sterimol/B4: 6.02517	Sterimol/L: 18.4439

Surface and Volume Properties
Accessible surface: 601.233	Positive charged surface: 442.179	Negative charged surface: 159.053	Volume: 324.25
Hydrophobic surface: 410.282	Hydrophilic surface: 190.951

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.