MMsINC Database Search


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MMsINC code: MMs00049904

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂

SMILES:

Clc1ccc(cc1)C(N1CCNCC1)c1ccc(Cl)cc1

InChI:

InChI=1/C17H18Cl2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1467 kcal/mol

Physical Properties
Molecular Weight: 321.251 g/mol	logS: -4.40859	SlogP: 4.0835	Reactive groups: 0

Topological Properties
Globularity: 0.267895	Sterimol/B1: 2.49872	Sterimol/B2: 5.10959	Sterimol/B3: 5.12909
Sterimol/B4: 8.77707	Sterimol/L: 11.6622

Surface and Volume Properties
Accessible surface: 539.428	Positive charged surface: 297.851	Negative charged surface: 241.577	Volume: 301.125
Hydrophobic surface: 507.278	Hydrophilic surface: 32.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00049906
APOLLO-ZINC01726841