MMsINC Database Search


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MMsINC code: MMs01152743

Type: Neutral
Formula: C₂₄H₂₁ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ncccc2)-c2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C24H21ClN4O/c1-16-9-10-18(12-17(16)2)22-14-23(24(30)27-15-20-7-3-4-11-26-20)29(28-22)21-8-5-6-19(25)13-21/h3-14H,15H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6353 kcal/mol

Physical Properties
Molecular Weight: 416.912 g/mol	logS: -6.57783	SlogP: 5.40094	Reactive groups: 0

Topological Properties
Globularity: 0.0406944	Sterimol/B1: 3.31694	Sterimol/B2: 3.72034	Sterimol/B3: 3.82645
Sterimol/B4: 11.6152	Sterimol/L: 16.6355

Surface and Volume Properties
Accessible surface: 722.424	Positive charged surface: 392.633	Negative charged surface: 329.791	Volume: 399.625
Hydrophobic surface: 656.139	Hydrophilic surface: 66.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.