MMsINC Database Search


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MMsINC code: MMs01150329

Type: Neutral
Formula: C₂₄H₂₄ClN₃O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)N2CCN(CC2)C(=O)C)c1C)-c1ccccc1

InChI:

InChI=1/C24H24ClN3O2/c1-17-20(24(30)27-14-12-26(13-15-27)18(2)29)16-23(19-8-4-3-5-9-19)28(17)22-11-7-6-10-21(22)25/h3-11,16H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.063 kcal/mol

Physical Properties
Molecular Weight: 421.928 g/mol	logS: -5.25175	SlogP: 4.41042	Reactive groups: 0

Topological Properties
Globularity: 0.110901	Sterimol/B1: 2.04487	Sterimol/B2: 3.73113	Sterimol/B3: 5.03965
Sterimol/B4: 9.61651	Sterimol/L: 16.5374

Surface and Volume Properties
Accessible surface: 664.64	Positive charged surface: 392.447	Negative charged surface: 272.192	Volume: 401.125
Hydrophobic surface: 593.893	Hydrophilic surface: 70.747

Pharmacophoric Properties
Hydrogen bond donors: 0	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.