MMsINC Database Search


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MMsINC code: MMs00091181

Type: Neutral
Formula: C₁₇H₂₀ClN₃

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9211 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -2.70003	SlogP: 3.5856	Reactive groups: 0

Topological Properties
Globularity: 0.0795748	Sterimol/B1: 2.69665	Sterimol/B2: 4.2577	Sterimol/B3: 4.33102
Sterimol/B4: 5.66019	Sterimol/L: 15.938

Surface and Volume Properties
Accessible surface: 559.904	Positive charged surface: 368.078	Negative charged surface: 191.826	Volume: 298.625
Hydrophobic surface: 538.624	Hydrophilic surface: 21.28

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

MMs00091183
ASINEX-ZINC00200668