MMsINC Database Search


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

MMsINC code: MMs00969930

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1CCN(Cc2cc(ccc2)C)C1=O

InChI:

InChI=1/C21H24ClN3O2/c1-16-3-2-4-18(13-16)14-24-11-12-25(21(24)27)15-20(26)23-10-9-17-5-7-19(22)8-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6018 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -4.51924	SlogP: 3.51129	Reactive groups: 0

Topological Properties
Globularity: 0.0405717	Sterimol/B1: 3.40282	Sterimol/B2: 3.58638	Sterimol/B3: 4.21705
Sterimol/B4: 5.46229	Sterimol/L: 22.5261

Surface and Volume Properties
Accessible surface: 694.76	Positive charged surface: 431.157	Negative charged surface: 263.604	Volume: 372.75
Hydrophobic surface: 612.191	Hydrophilic surface: 82.569

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.