MMsINC Database Search


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MMsINC code: MMs00954449

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)C

InChI:

InChI=1/C22H20ClN3O2/c1-25-13-17(21(27)24-12-11-14-7-9-15(23)10-8-14)19-16-5-3-4-6-18(16)26(2)20(19)22(25)28/h3-10,13H,11-12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2666 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -4.90264	SlogP: 3.97627	Reactive groups: 0

Topological Properties
Globularity: 0.032442	Sterimol/B1: 1.969	Sterimol/B2: 3.56505	Sterimol/B3: 3.71547
Sterimol/B4: 10.5764	Sterimol/L: 19.1141

Surface and Volume Properties
Accessible surface: 656.809	Positive charged surface: 384.274	Negative charged surface: 266.814	Volume: 368.375
Hydrophobic surface: 592.878	Hydrophilic surface: 63.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.