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MMsINC code: MMs01191154

Type: Neutral
Formula: C₂₂H₂₅FN₄O₂

SMILES:

Fc1ccccc1Cn1c2c(cc1C(=O)NCCN1CCOCC1)cc(N)cc2

InChI:

InChI=1/C22H25FN4O2/c23-19-4-2-1-3-16(19)15-27-20-6-5-18(24)13-17(20)14-21(27)22(28)25-7-8-26-9-11-29-12-10-26/h1-6,13-14H,7-12,15,24H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.095 kcal/mol

Physical Properties
Molecular Weight: 396.466 g/mol	logS: -3.84097	SlogP: 2.7393	Reactive groups: 0

Topological Properties
Globularity: 0.0608191	Sterimol/B1: 2.4706	Sterimol/B2: 3.21474	Sterimol/B3: 4.78582
Sterimol/B4: 7.52366	Sterimol/L: 18.4316

Surface and Volume Properties
Accessible surface: 633.765	Positive charged surface: 435.095	Negative charged surface: 193.461	Volume: 375.5
Hydrophobic surface: 508.877	Hydrophilic surface: 124.888

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01191155
COMGENEX-ZINC06710940