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MMsINC code: MMs01925028

Type: Neutral
Formula: C₂₁H₂₅FN₆O

SMILES:

Fc1cc2c3ncnc(N4CCC(N5CCCCC5)(CC4)C(=O)N)c3[nH]c2cc1

InChI:

InChI=1/C21H25FN6O/c22-14-4-5-16-15(12-14)17-18(26-16)19(25-13-24-17)27-10-6-21(7-11-27,20(23)29)28-8-2-1-3-9-28/h4-5,12-13,26H,1-3,6-11H2,(H2,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.643 kcal/mol

Physical Properties
Molecular Weight: 396.47 g/mol	logS: -4.40975	SlogP: 2.5604	Reactive groups: 0

Topological Properties
Globularity: 0.0714377	Sterimol/B1: 2.45616	Sterimol/B2: 3.67605	Sterimol/B3: 4.26514
Sterimol/B4: 8.30468	Sterimol/L: 17.8996

Surface and Volume Properties
Accessible surface: 617.43	Positive charged surface: 429.254	Negative charged surface: 183.324	Volume: 365.375
Hydrophobic surface: 462.932	Hydrophilic surface: 154.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs01925029
IBS-ZINC05156045