MMsINC Database Search


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MMsINC code: MMs00885377

Type: Neutral
Formula: C₂₄H₂₃ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CCCCCC2)-c2ccccc2)ccc1

InChI:

InChI=1/C24H23ClN4/c25-19-11-8-12-20(15-19)29-16-21(18-9-4-3-5-10-18)22-23(26-17-27-24(22)29)28-13-6-1-2-7-14-28/h3-5,8-12,15-17H,1-2,6-7,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.152 kcal/mol

Physical Properties
Molecular Weight: 402.929 g/mol	logS: -7.88783	SlogP: 6.1213	Reactive groups: 0

Topological Properties
Globularity: 0.0977507	Sterimol/B1: 2.36669	Sterimol/B2: 3.83117	Sterimol/B3: 4.06955
Sterimol/B4: 9.17522	Sterimol/L: 16.3962

Surface and Volume Properties
Accessible surface: 628.675	Positive charged surface: 390.63	Negative charged surface: 235.148	Volume: 389.25
Hydrophobic surface: 561.071	Hydrophilic surface: 67.604

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.