MMsINC Database Search


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MMsINC code: MMs00406615

Type: Ionized
Formula: C₁₉H₂₉N₆O₂+

SMILES:

O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2nc3n(c12)C=C(N3C(C)C)C)C

InChI:

InChI=1/C19H28N6O2/c1-13(2)25-14(3)12-24-15-16(20-18(24)25)21(4)19(27)23(17(15)26)11-10-22-8-6-5-7-9-22/h12-13H,5-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2683 kcal/mol

Physical Properties
Molecular Weight: 373.481 g/mol	logS: -2.99387	SlogP: 1.0106	Reactive groups: 0

Topological Properties
Globularity: 0.040532	Sterimol/B1: 2.47142	Sterimol/B2: 2.95478	Sterimol/B3: 4.24179
Sterimol/B4: 8.59063	Sterimol/L: 19.1946

Surface and Volume Properties
Accessible surface: 652.053	Positive charged surface: 499.328	Negative charged surface: 152.725	Volume: 371.75
Hydrophobic surface: 501.976	Hydrophilic surface: 150.077

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

search links for this molecule:

Parent related molecule:

MMs00406614
ASINEX-ZINC04940491