MMsINC Database Search


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MMsINC code: MMs00995268

Type: Neutral
Formula: C₁₈H₂₂FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCC(C)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C18H22FN5O2/c1-11(2)8-9-20-17-21-15-14(16(25)22-18(26)23(15)3)24(17)10-12-4-6-13(19)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,20,21)(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.92211 kcal/mol

Physical Properties
Molecular Weight: 359.405 g/mol	logS: -4.81482	SlogP: 3.0945	Reactive groups: 0

Topological Properties
Globularity: 0.082062	Sterimol/B1: 3.38835	Sterimol/B2: 4.06211	Sterimol/B3: 5.89053
Sterimol/B4: 7.27483	Sterimol/L: 14.855

Surface and Volume Properties
Accessible surface: 606.813	Positive charged surface: 405.834	Negative charged surface: 200.978	Volume: 336.875
Hydrophobic surface: 421.444	Hydrophilic surface: 185.369

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.