MMsINC Database Search


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MMsINC code: MMs01058523

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1ccccc1NC(=O)CN1N=Cc2c(n(c3c2cccc3)CCC)C1=O

InChI:

InChI=1/C21H19ClN4O2/c1-2-11-25-18-10-6-3-7-14(18)15-12-23-26(21(28)20(15)25)13-19(27)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.2 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -5.38319	SlogP: 4.3995	Reactive groups: 0

Topological Properties
Globularity: 0.100075	Sterimol/B1: 2.0264	Sterimol/B2: 4.26281	Sterimol/B3: 4.55214
Sterimol/B4: 9.40652	Sterimol/L: 17.5912

Surface and Volume Properties
Accessible surface: 645.432	Positive charged surface: 364.676	Negative charged surface: 275.817	Volume: 363.375
Hydrophobic surface: 525.177	Hydrophilic surface: 120.255

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.