MMsINC Database Search


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MMsINC code: MMs01197335

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1CC)-c1cc(ccc1)C

InChI:

InChI=1/C25H27FN4O/c1-4-22-18(3)27-23(20-7-5-6-17(2)16-20)28-24(22)29-12-14-30(15-13-29)25(31)19-8-10-21(26)11-9-19/h5-11,16H,4,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.759 kcal/mol

Physical Properties
Molecular Weight: 418.516 g/mol	logS: -6.95337	SlogP: 4.42431	Reactive groups: 0

Topological Properties
Globularity: 0.0913167	Sterimol/B1: 2.41309	Sterimol/B2: 2.95743	Sterimol/B3: 5.89832
Sterimol/B4: 10.312	Sterimol/L: 17.8025

Surface and Volume Properties
Accessible surface: 717.697	Positive charged surface: 433.904	Negative charged surface: 277.295	Volume: 410
Hydrophobic surface: 638.872	Hydrophilic surface: 78.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.