MMsINC Database Search


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MMsINC code: MMs03162458

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccccc1\C=C\C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H18ClN3O/c19-16-6-2-1-5-15(16)8-9-18(23)22-13-11-21(12-14-22)17-7-3-4-10-20-17/h1-10H,11-14H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.971 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -3.58884	SlogP: 3.097	Reactive groups: 0

Topological Properties
Globularity: 0.0464075	Sterimol/B1: 2.50134	Sterimol/B2: 3.67739	Sterimol/B3: 3.78623
Sterimol/B4: 6.79249	Sterimol/L: 17.7101

Surface and Volume Properties
Accessible surface: 581.689	Positive charged surface: 344.158	Negative charged surface: 237.532	Volume: 311.25
Hydrophobic surface: 522.847	Hydrophilic surface: 58.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.