MMsINC Database Search


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MMsINC code: MMs01199305

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1CC)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.888 kcal/mol

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

Topological Properties
Globularity: 0.0965481	Sterimol/B1: 2.36906	Sterimol/B2: 2.89194	Sterimol/B3: 5.91694
Sterimol/B4: 11.1097	Sterimol/L: 16.9054

Surface and Volume Properties
Accessible surface: 707.64	Positive charged surface: 434.406	Negative charged surface: 267.887	Volume: 411.625
Hydrophobic surface: 628.997	Hydrophilic surface: 78.643

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.