MMsINC Database Search


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MMsINC code: MMs01268829

Type: Tautomer
Formula: C₂₀H₂₀FN₄O₃+

SMILES:

Fc1ccc(cc1)-c1oc(cc1)-c1[nH+]c2N(CCCC)C(=O)NC(=O)c2n1C

InChI:

InChI=1/C20H19FN4O3/c1-3-4-11-25-18-16(19(26)23-20(25)27)24(2)17(22-18)15-10-9-14(28-15)12-5-7-13(21)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,23,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.83006 kcal/mol

Physical Properties
Molecular Weight: 383.403 g/mol	logS: -6.7574	SlogP: 3.7344	Reactive groups: 0

Topological Properties
Globularity: 0.0308002	Sterimol/B1: 2.20596	Sterimol/B2: 2.3769	Sterimol/B3: 4.35513
Sterimol/B4: 9.29633	Sterimol/L: 17.9481

Surface and Volume Properties
Accessible surface: 637.665	Positive charged surface: 405.843	Negative charged surface: 231.822	Volume: 353.5
Hydrophobic surface: 455.922	Hydrophilic surface: 181.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs01268828
ENAMINE-ZINC02640623