MMsINC Database Search


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MMsINC code: MMs01951737

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC

InChI:

InChI=1/C22H21ClN4O/c1-3-4-11-27-21-18(13-16-12-14(2)5-10-19(16)24-21)20(26-27)25-22(28)15-6-8-17(23)9-7-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8754 kcal/mol

Physical Properties
Molecular Weight: 392.89 g/mol	logS: -7.92087	SlogP: 5.86512	Reactive groups: 0

Topological Properties
Globularity: 0.0321421	Sterimol/B1: 2.09399	Sterimol/B2: 2.42181	Sterimol/B3: 4.39501
Sterimol/B4: 13.0956	Sterimol/L: 18.0344

Surface and Volume Properties
Accessible surface: 701.436	Positive charged surface: 394.641	Negative charged surface: 295.413	Volume: 373.625
Hydrophobic surface: 606.377	Hydrophilic surface: 95.059

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.