MMsINC Database Search


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MMsINC code: MMs01672407

Type: Tautomer
Formula: C₁₈H₂₀N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)N1c2c(CC1C)cccc2)C

InChI:

InChI=1/C18H19N5O3/c1-11-8-12-6-4-5-7-13(12)23(11)14(24)9-22-10-19-16-15(22)17(25)21(3)18(26)20(16)2/h4-7,10-11H,8-9H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0544 kcal/mol

Physical Properties
Molecular Weight: 354.39 g/mol	logS: -3.06546	SlogP: 1.18817	Reactive groups: 0

Topological Properties
Globularity: 0.132206	Sterimol/B1: 2.44534	Sterimol/B2: 2.77785	Sterimol/B3: 5.92397
Sterimol/B4: 7.08181	Sterimol/L: 16.2651

Surface and Volume Properties
Accessible surface: 589.58	Positive charged surface: 440.285	Negative charged surface: 149.295	Volume: 330.625
Hydrophobic surface: 429.96	Hydrophilic surface: 159.62

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

search links for this molecule:

Parent related molecule:

MMs01672406
ENAMINE-ZINC06552596