MMsINC Database Search


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MMsINC code: MMs01581163

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂

SMILES:

Clc1ccccc1C(=O)NCCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H21ClN4O2/c20-16-6-2-1-5-15(16)19(26)22-10-8-18(25)24-13-11-23(12-14-24)17-7-3-4-9-21-17/h1-7,9H,8,10-14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.329 kcal/mol

Physical Properties
Molecular Weight: 372.856 g/mol	logS: -3.13751	SlogP: 2.2037	Reactive groups: 0

Topological Properties
Globularity: 0.0316486	Sterimol/B1: 2.50269	Sterimol/B2: 3.64096	Sterimol/B3: 3.90257
Sterimol/B4: 6.83655	Sterimol/L: 20.2539

Surface and Volume Properties
Accessible surface: 641.032	Positive charged surface: 412.247	Negative charged surface: 228.785	Volume: 346.375
Hydrophobic surface: 556.612	Hydrophilic surface: 84.42

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.