MMsINC Database Search


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MMsINC code: MMs01241393

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C21H20ClN3O3/c22-15-4-3-5-16(14-15)23-10-12-24(13-11-23)19(26)8-9-25-20(27)17-6-1-2-7-18(17)21(25)28/h1-7,14H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.403 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -4.48811	SlogP: 2.6749	Reactive groups: 0

Topological Properties
Globularity: 0.0560112	Sterimol/B1: 3.14592	Sterimol/B2: 3.35566	Sterimol/B3: 5.06724
Sterimol/B4: 6.09414	Sterimol/L: 19.6221

Surface and Volume Properties
Accessible surface: 656.018	Positive charged surface: 366.445	Negative charged surface: 289.574	Volume: 361
Hydrophobic surface: 538.876	Hydrophilic surface: 117.142

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.