MMsINC Database Search


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MMsINC code: MMs00910365

Type: Neutral
Formula: C₂₄H₂₅FN₄O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2cc3N=C4N(CCCCC4)C(=O)c3cc2)cc1

InChI:

InChI=1/C24H25FN4O2/c25-18-6-8-19(9-7-18)27-12-14-28(15-13-27)23(30)17-5-10-20-21(16-17)26-22-4-2-1-3-11-29(22)24(20)31/h5-10,16H,1-4,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.581 kcal/mol

Physical Properties
Molecular Weight: 420.488 g/mol	logS: -4.92724	SlogP: 3.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0653684	Sterimol/B1: 3.32488	Sterimol/B2: 3.74449	Sterimol/B3: 4.84328
Sterimol/B4: 6.12978	Sterimol/L: 19.506

Surface and Volume Properties
Accessible surface: 671.123	Positive charged surface: 439.789	Negative charged surface: 231.334	Volume: 391.125
Hydrophobic surface: 579.074	Hydrophilic surface: 92.049

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.