MMsINC Database Search


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MMsINC code: MMs02270951

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

ClCCNC(=O)NC(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21ClN2O/c19-11-12-20-18(22)21-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9694 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -4.02835	SlogP: 3.37834	Reactive groups: 1

Topological Properties
Globularity: 0.148315	Sterimol/B1: 2.86847	Sterimol/B2: 4.60216	Sterimol/B3: 5.91066
Sterimol/B4: 6.08012	Sterimol/L: 13.7366

Surface and Volume Properties
Accessible surface: 575.554	Positive charged surface: 334.203	Negative charged surface: 241.351	Volume: 316.5
Hydrophobic surface: 469.242	Hydrophilic surface: 106.312

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.