MMsINC Database Search


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MMsINC code: MMs01201070

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1cc2N(C(C(=O)NC(C)C)C)C(=O)N(C(=O)c2cc1)c1cc(ccc1)C

InChI:

InChI=1/C21H22ClN3O3/c1-12(2)23-19(26)14(4)24-18-11-15(22)8-9-17(18)20(27)25(21(24)28)16-7-5-6-13(3)10-16/h5-12,14H,1-4H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.348 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -5.91219	SlogP: 4.14832	Reactive groups: 0

Topological Properties
Globularity: 0.170357	Sterimol/B1: 2.41156	Sterimol/B2: 2.43796	Sterimol/B3: 6.18538
Sterimol/B4: 10.6874	Sterimol/L: 14.4192

Surface and Volume Properties
Accessible surface: 661.474	Positive charged surface: 364.682	Negative charged surface: 296.792	Volume: 371.25
Hydrophobic surface: 537.821	Hydrophilic surface: 123.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.