MMsINC Database Search


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MMsINC code: MMs01315840

Type: Neutral
Formula: C₁₈H₂₂ClN₃O

SMILES:

ClCCNC(=O)Nc1ccc(N(C(C)C)c2ccccc2)cc1

InChI:

InChI=1/C18H22ClN3O/c1-14(2)22(16-6-4-3-5-7-16)17-10-8-15(9-11-17)21-18(23)20-13-12-19/h3-11,14H,12-13H2,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2694 kcal/mol

Physical Properties
Molecular Weight: 331.847 g/mol	logS: -4.59916	SlogP: 4.5934	Reactive groups: 1

Topological Properties
Globularity: 0.0682484	Sterimol/B1: 2.35788	Sterimol/B2: 2.56064	Sterimol/B3: 5.60648
Sterimol/B4: 8.06517	Sterimol/L: 18.3111

Surface and Volume Properties
Accessible surface: 602.657	Positive charged surface: 362.586	Negative charged surface: 240.07	Volume: 329
Hydrophobic surface: 428.361	Hydrophilic surface: 174.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.