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MMsINC code: MMs03625902

Type: Neutral
Formula: C₁₅H₂₂N₅O+

SMILES:

O1CCN(CC1)CCN1CNc2[n+](c3c([nH]2)cccc3)C1

InChI:

InChI=1/C15H21N5O/c1-2-4-14-13(3-1)17-15-16-11-19(12-20(14)15)6-5-18-7-9-21-10-8-18/h1-4H,5-12H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.77818 kcal/mol

Physical Properties
Molecular Weight: 288.375 g/mol	logS: -1.7195	SlogP: 0.6965	Reactive groups: 0

Topological Properties
Globularity: 0.0468654	Sterimol/B1: 3.38565	Sterimol/B2: 3.56458	Sterimol/B3: 3.95658
Sterimol/B4: 5.30012	Sterimol/L: 17.2655

Surface and Volume Properties
Accessible surface: 538.425	Positive charged surface: 438.742	Negative charged surface: 99.6828	Volume: 285.625
Hydrophobic surface: 422.511	Hydrophilic surface: 115.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03625903
PUBCHEM-ZINC06231162