MMsINC Database Search


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MMsINC code: MMs00309706

Type: Ionized
Formula: C₁₈H₂₂FN₆O₂+

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1N1CC[NH2+]CC1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H21FN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-3-5-13(19)6-4-12)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2177 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -3.17175	SlogP: 0.3621	Reactive groups: 0

Topological Properties
Globularity: 0.188334	Sterimol/B1: 2.22143	Sterimol/B2: 3.06527	Sterimol/B3: 5.20962
Sterimol/B4: 10.4509	Sterimol/L: 14.0869

Surface and Volume Properties
Accessible surface: 601.877	Positive charged surface: 462.686	Negative charged surface: 139.19	Volume: 343.125
Hydrophobic surface: 450.316	Hydrophilic surface: 151.561

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:

MMs00309705
ASINEX-ZINC04135563