MMsINC Database Search


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MMsINC code: MMs03463339

Type: Neutral
Formula: C₂₁H₂₆FN₅O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N(CCN(C)c1ncccc1NC(C)C)C

InChI:

InChI=1/C21H26FN5O/c1-14(2)24-18-6-5-9-23-20(18)26(3)10-11-27(4)21(28)19-13-15-12-16(22)7-8-17(15)25-19/h5-9,12-14,24-25H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.142 kcal/mol

Physical Properties
Molecular Weight: 383.471 g/mol	logS: -3.38857	SlogP: 3.7307	Reactive groups: 0

Topological Properties
Globularity: 0.0612211	Sterimol/B1: 3.95957	Sterimol/B2: 3.97157	Sterimol/B3: 4.63412
Sterimol/B4: 6.67613	Sterimol/L: 19.7862

Surface and Volume Properties
Accessible surface: 680.495	Positive charged surface: 457.92	Negative charged surface: 216.752	Volume: 375.5
Hydrophobic surface: 587.814	Hydrophilic surface: 92.681

Pharmacophoric Properties
Hydrogen bond donors: 2	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.