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MMsINC code: MMs00325049

Type: Ionized
Formula: C₁₉H₂₉N₆O₂+

SMILES:

O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2nc3n(c12)C(C)=C(N3CC)C)C

InChI:

InChI=1/C19H28N6O2/c1-5-23-13(2)14(3)25-15-16(20-18(23)25)21(4)19(27)24(17(15)26)12-11-22-9-7-6-8-10-22/h5-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0034 kcal/mol

Physical Properties
Molecular Weight: 373.481 g/mol	logS: -2.97282	SlogP: 1.0122	Reactive groups: 0

Topological Properties
Globularity: 0.0350626	Sterimol/B1: 2.57405	Sterimol/B2: 4.18859	Sterimol/B3: 5.06698
Sterimol/B4: 6.30502	Sterimol/L: 18.881

Surface and Volume Properties
Accessible surface: 654.174	Positive charged surface: 510.533	Negative charged surface: 143.641	Volume: 370.5
Hydrophobic surface: 517.694	Hydrophilic surface: 136.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00325048
ASINEX-ZINC04314463