MMsINC Database Search


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MMsINC code: MMs00002815

Type: Neutral
Formula: C₁₇H₁₉ClN₂

SMILES:

Clc1ccc(cc1)C(N1CCNCC1)c1ccccc1

InChI:

InChI=1/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2948 kcal/mol

Physical Properties
Molecular Weight: 286.806 g/mol	logS: -3.6743	SlogP: 3.4301	Reactive groups: 0

Topological Properties
Globularity: 0.267342	Sterimol/B1: 2.46652	Sterimol/B2: 3.37667	Sterimol/B3: 4.25722
Sterimol/B4: 9.9933	Sterimol/L: 12.3704

Surface and Volume Properties
Accessible surface: 515.032	Positive charged surface: 315.993	Negative charged surface: 199.039	Volume: 285.125
Hydrophobic surface: 482.168	Hydrophilic surface: 32.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00002817
ACROSORGANICS-ZINC00029057