MMsINC Database Search


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MMsINC code: MMs01133414

Type: Neutral
Formula: C₂₁H₂₅FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCCCCC)-c2n(ccc2)C)cc1

InChI:

InChI=1/C21H25FN4O/c1-3-4-5-6-13-23-21(27)20-15-18(19-8-7-14-25(19)2)24-26(20)17-11-9-16(22)10-12-17/h7-12,14-15H,3-6,13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1728 kcal/mol

Physical Properties
Molecular Weight: 368.456 g/mol	logS: -4.90867	SlogP: 4.6862	Reactive groups: 0

Topological Properties
Globularity: 0.0225375	Sterimol/B1: 2.87771	Sterimol/B2: 3.09001	Sterimol/B3: 6.20117
Sterimol/B4: 8.95873	Sterimol/L: 18.6396

Surface and Volume Properties
Accessible surface: 689.363	Positive charged surface: 446.35	Negative charged surface: 243.013	Volume: 368.125
Hydrophobic surface: 595.232	Hydrophilic surface: 94.131

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.