MMsINC Database Search


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MMsINC code: MMs01828592

Type: Neutral
Formula: C₂₃H₂₄ClN₇O₂

SMILES:

Clc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H24ClN7O2/c1-27-19-20(26-22(27)30-13-11-29(12-14-30)18-9-5-6-10-25-18)28(2)23(33)31(21(19)32)15-16-7-3-4-8-17(16)24/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.047 kcal/mol

Physical Properties
Molecular Weight: 465.945 g/mol	logS: -4.64338	SlogP: 3.6329	Reactive groups: 0

Topological Properties
Globularity: 0.0562293	Sterimol/B1: 2.23306	Sterimol/B2: 3.80122	Sterimol/B3: 6.17603
Sterimol/B4: 7.322	Sterimol/L: 20.0739

Surface and Volume Properties
Accessible surface: 706.998	Positive charged surface: 510.837	Negative charged surface: 196.161	Volume: 419.125
Hydrophobic surface: 606.185	Hydrophilic surface: 100.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.