MMsINC Database Search


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MMsINC code: MMs00972238

Type: Neutral
Formula: C₂₄H₂₅ClN₄O

SMILES:

Clc1ccc(nc1)N1C(Nc2ccc(N(CC)CC)cc2C)c2c(cccc2)C1=O

InChI:

InChI=1/C24H25ClN4O/c1-4-28(5-2)18-11-12-21(16(3)14-18)27-23-19-8-6-7-9-20(19)24(30)29(23)22-13-10-17(25)15-26-22/h6-15,23,27H,4-5H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.942 kcal/mol

Physical Properties
Molecular Weight: 420.944 g/mol	logS: -5.37252	SlogP: 5.75622	Reactive groups: 0

Topological Properties
Globularity: 0.146968	Sterimol/B1: 2.50447	Sterimol/B2: 3.86779	Sterimol/B3: 7.03839
Sterimol/B4: 10.4147	Sterimol/L: 15.7955

Surface and Volume Properties
Accessible surface: 691.506	Positive charged surface: 411.116	Negative charged surface: 280.39	Volume: 406.625
Hydrophobic surface: 573.504	Hydrophilic surface: 118.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.