MMsINC Database Search


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MMsINC code: MMs02631926

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C17H20ClN3O2/c1-3-20-8-10-21(11-9-20)17(22)15-12(2)23-19-16(15)13-6-4-5-7-14(13)18/h4-7H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7953 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -3.88817	SlogP: 3.08112	Reactive groups: 0

Topological Properties
Globularity: 0.202338	Sterimol/B1: 3.10417	Sterimol/B2: 3.68378	Sterimol/B3: 5.77172
Sterimol/B4: 7.98691	Sterimol/L: 13.9545

Surface and Volume Properties
Accessible surface: 558.041	Positive charged surface: 333.154	Negative charged surface: 224.887	Volume: 312.5
Hydrophobic surface: 493.108	Hydrophilic surface: 64.933

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

MMs02631927
PUBCHEM-ZINC00081180