MMsINC Database Search


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MMsINC code: MMs03060992

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃

SMILES:

Clc1c(cccc1Cl)C(N1CCNCC1)c1ncccc1C

InChI:

InChI=1/C17H19Cl2N3/c1-12-4-3-7-21-16(12)17(22-10-8-20-9-11-22)13-5-2-6-14(18)15(13)19/h2-7,17,20H,8-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.163 kcal/mol

Physical Properties
Molecular Weight: 336.266 g/mol	logS: -3.46384	SlogP: 3.78692	Reactive groups: 0

Topological Properties
Globularity: 0.363789	Sterimol/B1: 1.9736	Sterimol/B2: 3.62001	Sterimol/B3: 7.06778
Sterimol/B4: 7.66579	Sterimol/L: 11.5281

Surface and Volume Properties
Accessible surface: 524.678	Positive charged surface: 329.423	Negative charged surface: 195.255	Volume: 308.625
Hydrophobic surface: 492.142	Hydrophilic surface: 32.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03060993
PUBCHEM-ZINC03731297