MMsINC Database Search


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MMsINC code: MMs03703243

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1C(N1CCNCC1)c1ccncc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.987 kcal/mol

Physical Properties
Molecular Weight: 336.266 g/mol	logS: -3.31092	SlogP: 3.78692	Reactive groups: 0

Topological Properties
Globularity: 0.351625	Sterimol/B1: 2.55803	Sterimol/B2: 3.39301	Sterimol/B3: 6.78405
Sterimol/B4: 8.954	Sterimol/L: 12.35

Surface and Volume Properties
Accessible surface: 531.744	Positive charged surface: 340.518	Negative charged surface: 191.225	Volume: 309.625
Hydrophobic surface: 483.51	Hydrophilic surface: 48.234

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

MMs03703244
PUBCHEM-ZINC06391813