MMsINC Database Search


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MMsINC code: MMs01014014

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1ccccc1CNC(=O)CN1N=C(n2c(cc3c2cccc3)C1=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5231 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -5.38858	SlogP: 3.9049	Reactive groups: 0

Topological Properties
Globularity: 0.027347	Sterimol/B1: 2.43165	Sterimol/B2: 3.28634	Sterimol/B3: 3.41844
Sterimol/B4: 8.35319	Sterimol/L: 20.0533

Surface and Volume Properties
Accessible surface: 655.898	Positive charged surface: 352.556	Negative charged surface: 298.329	Volume: 362.75
Hydrophobic surface: 534.322	Hydrophilic surface: 121.576

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.