MMsINC Database Search


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MMsINC code: MMs02623142

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C=C/c2occc2)ccc1N1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C21H24ClN3O3/c1-15(2)21(27)25-11-9-24(10-12-25)19-7-5-16(14-18(19)22)23-20(26)8-6-17-4-3-13-28-17/h3-8,13-15H,9-12H2,1-2H3,(H,23,26)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.586 kcal/mol

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -4.90028	SlogP: 3.8895	Reactive groups: 0

Topological Properties
Globularity: 0.0509583	Sterimol/B1: 3.59547	Sterimol/B2: 4.27039	Sterimol/B3: 4.8975
Sterimol/B4: 5.031	Sterimol/L: 19.8914

Surface and Volume Properties
Accessible surface: 680.451	Positive charged surface: 414.219	Negative charged surface: 266.232	Volume: 378.125
Hydrophobic surface: 571.172	Hydrophilic surface: 109.279

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.