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MMsINC code: MMs03533540

Type: Neutral
Formula: C₁₆H₂₁N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)Cc1ccccc1)NCCCN)C

InChI:

InChI=1/C16H20N6O2/c1-21-13-12(14(23)20-16(21)24)22(10-11-6-3-2-4-7-11)15(19-13)18-9-5-8-17/h2-4,6-7H,5,8-10,17H2,1H3,(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)=-8.18606 kcal/mol

Physical Properties
Molecular Weight: 329.384 g/mol	logS: -2.82916	SlogP: 0.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0938054	Sterimol/B1: 2.28977	Sterimol/B2: 2.56684	Sterimol/B3: 4.776
Sterimol/B4: 10.723	Sterimol/L: 14.955

Surface and Volume Properties
Accessible surface: 578.772	Positive charged surface: 426.38	Negative charged surface: 152.392	Volume: 312.625
Hydrophobic surface: 360.846	Hydrophilic surface: 217.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03533541
PUBCHEM-ZINC06083327