MMsINC Database Search


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MMsINC code: MMs01178557

Type: Neutral
Formula: C₂₁H₂₁ClFN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)c2ccccc2F)CC)c1C

InChI:

InChI=1/C21H21ClFN3O3/c1-3-24(21(29)15-7-4-5-9-17(15)23)11-19(27)25-12-20(28)26(13-25)18-10-6-8-16(22)14(18)2/h4-10H,3,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.643 kcal/mol

Physical Properties
Molecular Weight: 417.868 g/mol	logS: -4.75333	SlogP: 3.08252	Reactive groups: 0

Topological Properties
Globularity: 0.0909364	Sterimol/B1: 2.43641	Sterimol/B2: 4.10055	Sterimol/B3: 4.37364
Sterimol/B4: 9.16871	Sterimol/L: 16.36

Surface and Volume Properties
Accessible surface: 652.647	Positive charged surface: 348.604	Negative charged surface: 304.043	Volume: 375.25
Hydrophobic surface: 536.642	Hydrophilic surface: 116.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.