MMsINC Database Search


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MMsINC code: MMs02911831

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCCCO)-c2ccccc2)ccc1

InChI:

InChI=1/C21H19ClN4O/c22-16-8-4-9-17(12-16)26-13-18(15-6-2-1-3-7-15)19-20(23-10-5-11-27)24-14-25-21(19)26/h1-4,6-9,12-14,27H,5,10-11H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2197 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -6.80019	SlogP: 4.5352	Reactive groups: 0

Topological Properties
Globularity: 0.0470558	Sterimol/B1: 2.31386	Sterimol/B2: 3.32448	Sterimol/B3: 3.80896
Sterimol/B4: 9.63671	Sterimol/L: 18.2505

Surface and Volume Properties
Accessible surface: 641.528	Positive charged surface: 382.377	Negative charged surface: 254.529	Volume: 354
Hydrophobic surface: 519.039	Hydrophilic surface: 122.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.