MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01191134

Type: Neutral
Formula: C₂₂H₂₅FN₄O

SMILES:

Fc1ccccc1Cn1c2c(cc1C(=O)N1CCN(CC1)CC)cc(N)cc2

InChI:

InChI=1/C22H25FN4O/c1-2-25-9-11-26(12-10-25)22(28)21-14-17-13-18(24)7-8-20(17)27(21)15-16-5-3-4-6-19(16)23/h3-8,13-14H,2,9-12,15,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.992 kcal/mol

Physical Properties
Molecular Weight: 380.467 g/mol	logS: -3.91955	SlogP: 3.455	Reactive groups: 0

Topological Properties
Globularity: 0.155592	Sterimol/B1: 2.53738	Sterimol/B2: 4.7291	Sterimol/B3: 6.08534
Sterimol/B4: 7.66563	Sterimol/L: 15.0351

Surface and Volume Properties
Accessible surface: 627.002	Positive charged surface: 429.045	Negative charged surface: 191.443	Volume: 368.125
Hydrophobic surface: 505.431	Hydrophilic surface: 121.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01191135
COMGENEX-ZINC06710899