MMsINC Database Search


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MMsINC code: MMs03463359

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1cc2[nH]c(cc2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.349 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -3.53741	SlogP: 3.4847	Reactive groups: 0

Topological Properties
Globularity: 0.0919197	Sterimol/B1: 3.3504	Sterimol/B2: 4.04066	Sterimol/B3: 5.17591
Sterimol/B4: 6.32672	Sterimol/L: 18.1529

Surface and Volume Properties
Accessible surface: 654.694	Positive charged surface: 434.519	Negative charged surface: 214.579	Volume: 365.25
Hydrophobic surface: 547.626	Hydrophilic surface: 107.068

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.