MMsINC Database Search


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MMsINC code: MMs01187302

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1ccccc1Cn1ccnc1CN(Cc1cccnc1)C(=O)NCCC

InChI:

InChI=1/C21H24FN5O/c1-2-9-25-21(28)27(14-17-6-5-10-23-13-17)16-20-24-11-12-26(20)15-18-7-3-4-8-19(18)22/h3-8,10-13H,2,9,14-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.589 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -2.69791	SlogP: 4.3865	Reactive groups: 0

Topological Properties
Globularity: 0.108756	Sterimol/B1: 3.43241	Sterimol/B2: 4.06954	Sterimol/B3: 4.77204
Sterimol/B4: 8.87999	Sterimol/L: 17.7354

Surface and Volume Properties
Accessible surface: 647.729	Positive charged surface: 446.07	Negative charged surface: 201.66	Volume: 373.625
Hydrophobic surface: 537.934	Hydrophilic surface: 109.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.