MMsINC Database Search


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MMsINC code: MMs00838406

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NCCc1nc2c(n1CC)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-2-22-16-6-4-3-5-15(16)21-17(22)11-12-20-18(23)13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9507 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.56741	SlogP: 3.94847	Reactive groups: 0

Topological Properties
Globularity: 0.0602217	Sterimol/B1: 2.51827	Sterimol/B2: 3.51585	Sterimol/B3: 4.18439
Sterimol/B4: 7.17981	Sterimol/L: 19.3162

Surface and Volume Properties
Accessible surface: 587.202	Positive charged surface: 313.509	Negative charged surface: 273.693	Volume: 312.375
Hydrophobic surface: 496.081	Hydrophilic surface: 91.121

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.