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MMsINC code: MMs01022449

Type: Neutral
Formula: C₂₀H₂₄FN₅O₂

SMILES:

Fc1cc2N(CC(=O)NCCN3CCN(CC3)C)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C20H24FN5O2/c1-23-9-11-24(12-10-23)8-6-22-19(27)14-26-18-13-15(21)4-5-16(18)25-7-2-3-17(25)20(26)28/h2-5,7,13H,6,8-12,14H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5149 kcal/mol

Physical Properties
Molecular Weight: 385.443 g/mol	logS: -2.32956	SlogP: 0.9402	Reactive groups: 0

Topological Properties
Globularity: 0.0651126	Sterimol/B1: 2.24565	Sterimol/B2: 5.15135	Sterimol/B3: 5.30442
Sterimol/B4: 5.70489	Sterimol/L: 19.2527

Surface and Volume Properties
Accessible surface: 651.88	Positive charged surface: 444.641	Negative charged surface: 207.24	Volume: 360.875
Hydrophobic surface: 543.427	Hydrophilic surface: 108.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01022450
CHEMDIV-ZINC06782467