MMsINC Database Search


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MMsINC code: MMs01184759

Type: Neutral
Formula: C₂₀H₂₇FN₄O

SMILES:

Fc1cc(ccc1)Cn1ccnc1CN(C(=O)NCC)C1CCCCC1

InChI:

InChI=1/C20H27FN4O/c1-2-22-20(26)25(18-9-4-3-5-10-18)15-19-23-11-12-24(19)14-16-7-6-8-17(21)13-16/h6-8,11-13,18H,2-5,9-10,14-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2423 kcal/mol

Physical Properties
Molecular Weight: 358.461 g/mol	logS: -3.45752	SlogP: 4.4675	Reactive groups: 0

Topological Properties
Globularity: 0.224384	Sterimol/B1: 2.04041	Sterimol/B2: 4.23552	Sterimol/B3: 5.28205
Sterimol/B4: 10.7335	Sterimol/L: 14.0772

Surface and Volume Properties
Accessible surface: 612.28	Positive charged surface: 428.284	Negative charged surface: 183.997	Volume: 359.5
Hydrophobic surface: 543.561	Hydrophilic surface: 68.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.