MMsINC Database Search


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MMsINC code: MMs01133794

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1CCCN(C1)C(=O)C1CC1

InChI:

InChI=1/C17H18ClN3O2/c18-14-5-1-3-12(9-14)15-19-16(23-20-15)13-4-2-8-21(10-13)17(22)11-6-7-11/h1,3,5,9,11,13H,2,4,6-8,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5621 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -4.75543	SlogP: 3.506	Reactive groups: 0

Topological Properties
Globularity: 0.0579667	Sterimol/B1: 2.51116	Sterimol/B2: 4.41358	Sterimol/B3: 4.62164
Sterimol/B4: 5.34057	Sterimol/L: 18.0376

Surface and Volume Properties
Accessible surface: 579.471	Positive charged surface: 322.612	Negative charged surface: 256.859	Volume: 309
Hydrophobic surface: 465.462	Hydrophilic surface: 114.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.