MMsINC Database Search


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MMsINC code: MMs00966138

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=Cc2c(n(c3c2cccc3)C)C1=O

InChI:

InChI=1/C21H19ClN4O2/c1-25-18-5-3-2-4-16(18)17-12-24-26(21(28)20(17)25)13-19(27)23-11-10-14-6-8-15(22)9-7-14/h2-9,12H,10-11,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0656 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -4.85972	SlogP: 3.33947	Reactive groups: 0

Topological Properties
Globularity: 0.0662436	Sterimol/B1: 2.00445	Sterimol/B2: 3.65067	Sterimol/B3: 5.62983
Sterimol/B4: 7.214	Sterimol/L: 20.9277

Surface and Volume Properties
Accessible surface: 668.779	Positive charged surface: 386.873	Negative charged surface: 276.346	Volume: 365.5
Hydrophobic surface: 550.947	Hydrophilic surface: 117.832

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.