MMsINC Database Search


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MMsINC code: MMs01955741

Type: Neutral
Formula: C₂₅H₂₇ClN₄

SMILES:

Clc1ccc(cc1)-c1c2n(nc1C)C(NCCc1ccccc1)=CC(=N2)C(C)(C)C

InChI:

InChI=1/C25H27ClN4/c1-17-23(19-10-12-20(26)13-11-19)24-28-21(25(2,3)4)16-22(30(24)29-17)27-15-14-18-8-6-5-7-9-18/h5-13,16,27H,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.077 kcal/mol

Physical Properties
Molecular Weight: 418.972 g/mol	logS: -6.94104	SlogP: 6.27479	Reactive groups: 0

Topological Properties
Globularity: 0.0607004	Sterimol/B1: 2.30229	Sterimol/B2: 3.4915	Sterimol/B3: 3.90143
Sterimol/B4: 10.0027	Sterimol/L: 21.124

Surface and Volume Properties
Accessible surface: 736.426	Positive charged surface: 426.329	Negative charged surface: 310.097	Volume: 419.875
Hydrophobic surface: 654.973	Hydrophilic surface: 81.453

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.