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MMsINC code: MMs01295707

Type: Neutral
Formula: C₂₃H₂₅FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)NCCCN1CCOCC1)-c1ccccc1

InChI:

InChI=1/C23H25FN4O2/c24-19-9-7-18(8-10-19)22-21(17-28(26-22)20-5-2-1-3-6-20)23(29)25-11-4-12-27-13-15-30-16-14-27/h1-3,5-10,17H,4,11-16H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7981 kcal/mol

Physical Properties
Molecular Weight: 408.477 g/mol	logS: -4.76622	SlogP: 3.1305	Reactive groups: 0

Topological Properties
Globularity: 0.0238433	Sterimol/B1: 2.46869	Sterimol/B2: 2.73803	Sterimol/B3: 3.52573
Sterimol/B4: 12.9496	Sterimol/L: 18.7199

Surface and Volume Properties
Accessible surface: 719.321	Positive charged surface: 463.426	Negative charged surface: 255.895	Volume: 391.875
Hydrophobic surface: 645.75	Hydrophilic surface: 73.571

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

MMs01295708
ENAMINE-ZINC03175707