MMsINC Database Search


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MMsINC code: MMs01014008

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=C(n2c(cc3c2cccc3)C1=O)CC

InChI:

InChI=1/C22H21ClN4O2/c1-2-20-25-26(14-21(28)24-12-11-15-7-9-17(23)10-8-15)22(29)19-13-16-5-3-4-6-18(16)27(19)20/h3-10,13H,2,11-12,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0958 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -5.45005	SlogP: 3.68097	Reactive groups: 0

Topological Properties
Globularity: 0.0658802	Sterimol/B1: 2.38867	Sterimol/B2: 4.36231	Sterimol/B3: 5.0121
Sterimol/B4: 8.49631	Sterimol/L: 20.8801

Surface and Volume Properties
Accessible surface: 690.097	Positive charged surface: 375.511	Negative charged surface: 309.573	Volume: 381.625
Hydrophobic surface: 567.722	Hydrophilic surface: 122.375

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.