MMsINC Database Search


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MMsINC code: MMs01843332

Type: Neutral
Formula: C₂₃H₂₄FN₅O

SMILES:

Fc1ccc(cc1)CCn1c2nc3c(nc2c(C(=O)NCC(C)C)c1N)cccc3

InChI:

InChI=1/C23H24FN5O/c1-14(2)13-26-23(30)19-20-22(28-18-6-4-3-5-17(18)27-20)29(21(19)25)12-11-15-7-9-16(24)10-8-15/h3-10,14H,11-13,25H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.688 kcal/mol

Physical Properties
Molecular Weight: 405.477 g/mol	logS: -5.57978	SlogP: 4.20067	Reactive groups: 0

Topological Properties
Globularity: 0.0607986	Sterimol/B1: 2.42736	Sterimol/B2: 4.99768	Sterimol/B3: 5.93586
Sterimol/B4: 9.08386	Sterimol/L: 18.3771

Surface and Volume Properties
Accessible surface: 704.853	Positive charged surface: 422.913	Negative charged surface: 281.94	Volume: 389.875
Hydrophobic surface: 549.798	Hydrophilic surface: 155.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.