MMsINC Database Search


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MMsINC code: MMs00243152

Type: Neutral
Formula: C₁₈H₂₇ClN₆

SMILES:

Clc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1CCC(C)C

InChI:

InChI=1/C18H27ClN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3392 kcal/mol

Physical Properties
Molecular Weight: 362.909 g/mol	logS: -3.04108	SlogP: 3.0713	Reactive groups: 0

Topological Properties
Globularity: 0.171566	Sterimol/B1: 2.33486	Sterimol/B2: 4.04532	Sterimol/B3: 6.61246
Sterimol/B4: 10.2422	Sterimol/L: 13.82

Surface and Volume Properties
Accessible surface: 625.459	Positive charged surface: 394.667	Negative charged surface: 197.44	Volume: 357.625
Hydrophobic surface: 547.842	Hydrophilic surface: 77.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00243153
ASINEX-ZINC01351839