MMsINC Database Search


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MMsINC code: MMs00378218

Type: Neutral
Formula: C₁₉H₂₇ClN₆

SMILES:

Clc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1C1CCCCC1

InChI:

InChI=1/C19H27ClN6/c1-24-11-13-25(14-12-24)18(15-7-9-16(20)10-8-15)19-21-22-23-26(19)17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9447 kcal/mol

Physical Properties
Molecular Weight: 374.92 g/mol	logS: -2.9528	SlogP: 3.3595	Reactive groups: 0

Topological Properties
Globularity: 0.138083	Sterimol/B1: 2.56806	Sterimol/B2: 2.75708	Sterimol/B3: 5.81161
Sterimol/B4: 10.9415	Sterimol/L: 14.5395

Surface and Volume Properties
Accessible surface: 621.517	Positive charged surface: 409.438	Negative charged surface: 179.16	Volume: 360.125
Hydrophobic surface: 592.005	Hydrophilic surface: 29.512

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

MMs00378219
ASINEX-ZINC04847909