MMsINC Database Search


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MMsINC code: MMs00239715

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccccc1Nc1ncccc1C(=O)N1CCCCC1

InChI:

InChI=1/C17H18ClN3O/c18-14-8-2-3-9-15(14)20-16-13(7-6-10-19-16)17(22)21-11-4-1-5-12-21/h2-3,6-10H,1,4-5,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2804 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.5869	SlogP: 4.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0859	Sterimol/B1: 3.77321	Sterimol/B2: 4.07508	Sterimol/B3: 5.19656
Sterimol/B4: 6.05727	Sterimol/L: 14.5998

Surface and Volume Properties
Accessible surface: 534.826	Positive charged surface: 339.233	Negative charged surface: 195.594	Volume: 293.875
Hydrophobic surface: 499.573	Hydrophilic surface: 35.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.