MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01205417

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1ccccc1N1C(=O)c2c(N(C(CC)C(=O)N(CCC)C)C1=O)cccc2

InChI:

InChI=1/C22H24ClN3O3/c1-4-14-24(3)21(28)17(5-2)25-18-12-8-6-10-15(18)20(27)26(22(25)29)19-13-9-7-11-16(19)23/h6-13,17H,4-5,14H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.821 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -5.40861	SlogP: 4.5738	Reactive groups: 0

Topological Properties
Globularity: 0.210231	Sterimol/B1: 2.6358	Sterimol/B2: 3.69662	Sterimol/B3: 6.54593
Sterimol/B4: 9.56213	Sterimol/L: 14.085

Surface and Volume Properties
Accessible surface: 651.55	Positive charged surface: 383.727	Negative charged surface: 267.823	Volume: 388.375
Hydrophobic surface: 562.3	Hydrophilic surface: 89.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.