MMsINC Database Search


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MMsINC code: MMs02615682

Type: Neutral
Formula: C₂₃H₂₄FN₅O₂

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCN(CC2)C(OCC)=O)c1)C

InChI:

InChI=1/C23H24FN5O2/c1-3-31-23(30)29-10-8-28(9-11-29)22-13-21(26-16(2)27-22)19-12-18(14-25-15-19)17-4-6-20(24)7-5-17/h4-7,12-15H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.687 kcal/mol

Physical Properties
Molecular Weight: 421.476 g/mol	logS: -4.99655	SlogP: 3.93162	Reactive groups: 0

Topological Properties
Globularity: 0.0317593	Sterimol/B1: 2.23958	Sterimol/B2: 2.2988	Sterimol/B3: 5.45239
Sterimol/B4: 8.47313	Sterimol/L: 22.2603

Surface and Volume Properties
Accessible surface: 712.439	Positive charged surface: 484.5	Negative charged surface: 215.365	Volume: 398.75
Hydrophobic surface: 597.207	Hydrophilic surface: 115.232

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