MMsINC Database Search


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MMsINC code: MMs01749457

Type: Neutral
Formula: C₁₇H₁₉ClN₄

SMILES:

Clc1cc2c3ncnc(N4CC(CC(C4)C)C)c3[nH]c2cc1

InChI:

InChI=1/C17H19ClN4/c1-10-5-11(2)8-22(7-10)17-16-15(19-9-20-17)13-6-12(18)3-4-14(13)21-16/h3-4,6,9-11,21H,5,7-8H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.975 kcal/mol

Physical Properties
Molecular Weight: 314.82 g/mol	logS: -4.52377	SlogP: 4.2468	Reactive groups: 0

Topological Properties
Globularity: 0.0852924	Sterimol/B1: 2.10961	Sterimol/B2: 2.53115	Sterimol/B3: 5.07696
Sterimol/B4: 8.36786	Sterimol/L: 15.6416

Surface and Volume Properties
Accessible surface: 547.176	Positive charged surface: 338.985	Negative charged surface: 201.376	Volume: 296
Hydrophobic surface: 425.802	Hydrophilic surface: 121.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.