MMsINC Database Search


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MMsINC code: MMs03580557

Type: Neutral
Formula: C₁₈H₁₉FN₅O₃+

SMILES:

Fc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)CCCO

InChI:

InChI=1/C18H18FN5O3/c1-21-15-14(16(26)22(2)18(21)27)24-10-13(11-4-6-12(19)7-5-11)23(8-3-9-25)17(24)20-15/h4-7,10,25H,3,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.844 kcal/mol

Physical Properties
Molecular Weight: 372.38 g/mol	logS: -4.04022	SlogP: 1.6516	Reactive groups: 0

Topological Properties
Globularity: 0.0296416	Sterimol/B1: 2.43261	Sterimol/B2: 3.49089	Sterimol/B3: 3.75154
Sterimol/B4: 8.47365	Sterimol/L: 15.8872

Surface and Volume Properties
Accessible surface: 591.899	Positive charged surface: 428.22	Negative charged surface: 163.679	Volume: 329.5
Hydrophobic surface: 405.403	Hydrophilic surface: 186.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.