MMsINC Database Search


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MMsINC code: MMs00099783

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccccc1CN1CCN(CC1)Cc1cccnc1

InChI:

InChI=1/C17H20ClN3/c18-17-6-2-1-5-16(17)14-21-10-8-20(9-11-21)13-15-4-3-7-19-12-15/h1-7,12H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7872 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.54711	SlogP: 3.5856	Reactive groups: 0

Topological Properties
Globularity: 0.0972814	Sterimol/B1: 2.65431	Sterimol/B2: 2.94836	Sterimol/B3: 4.2834
Sterimol/B4: 6.76435	Sterimol/L: 14.8265

Surface and Volume Properties
Accessible surface: 540.676	Positive charged surface: 376.305	Negative charged surface: 164.372	Volume: 299.125
Hydrophobic surface: 509.969	Hydrophilic surface: 30.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00099784
ASINEX-ZINC00251591