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MMsINC code: MMs01554852

Type: Neutral
Formula: C₁₆H₂₄N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)N1CCCCC1CC)C

InChI:

InChI=1/C16H23N5O3/c1-4-11-7-5-6-8-21(11)12(22)9-20-10-17-14-13(20)15(23)19(3)16(24)18(14)2/h10-11H,4-9H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0356 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -2.01365	SlogP: 1.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0747438	Sterimol/B1: 2.2629	Sterimol/B2: 2.47814	Sterimol/B3: 5.22181
Sterimol/B4: 6.80564	Sterimol/L: 15.6033

Surface and Volume Properties
Accessible surface: 582.676	Positive charged surface: 483.962	Negative charged surface: 98.7145	Volume: 322.375
Hydrophobic surface: 416.762	Hydrophilic surface: 165.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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

MMs01554853
ENAMINE-ZINC04829871