MMsINC Database Search


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MMsINC code: MMs01208830

Type: Neutral
Formula: C₂₁H₂₇ClFN₅O

SMILES:

Clc1cccc(F)c1Cc1c(nc(nc1N1CCN(CC1)C(=O)NC(C)C)C)C

InChI:

InChI=1/C21H27ClFN5O/c1-13(2)24-21(29)28-10-8-27(9-11-28)20-16(14(3)25-15(4)26-20)12-17-18(22)6-5-7-19(17)23/h5-7,13H,8-12H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.948 kcal/mol

Physical Properties
Molecular Weight: 419.932 g/mol	logS: -4.37535	SlogP: 3.71671	Reactive groups: 0

Topological Properties
Globularity: 0.110873	Sterimol/B1: 2.2543	Sterimol/B2: 5.68914	Sterimol/B3: 5.9858
Sterimol/B4: 6.59439	Sterimol/L: 16.8755

Surface and Volume Properties
Accessible surface: 649.287	Positive charged surface: 447.123	Negative charged surface: 202.164	Volume: 388.125
Hydrophobic surface: 544.815	Hydrophilic surface: 104.472

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.