MMsINC Database Search


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MMsINC code: MMs00361013

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃+2

SMILES:

Clc1ccccc1C1[NH+](C)C(N(C)C1=[NH2+])c1ccccc1Cl

InChI:

InChI=1/C17H17Cl2N3/c1-21-15(11-7-3-5-9-13(11)18)16(20)22(2)17(21)12-8-4-6-10-14(12)19/h3-10,15,17,20H,1-2H3/p+2/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4215 kcal/mol

Physical Properties
Molecular Weight: 336.266 g/mol	logS: -4.74094	SlogP: 1.542	Reactive groups: 0

Topological Properties
Globularity: 0.286168	Sterimol/B1: 2.05259	Sterimol/B2: 3.76336	Sterimol/B3: 5.28869
Sterimol/B4: 6.49404	Sterimol/L: 13.862

Surface and Volume Properties
Accessible surface: 544.21	Positive charged surface: 312.991	Negative charged surface: 231.22	Volume: 317.875
Hydrophobic surface: 454.698	Hydrophilic surface: 89.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00361014
ASINEX-ZINC04697520