MMsINC Database Search


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MMsINC code: MMs01373762

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cc(ccc1)CNC(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C17H19ClN2O/c1-13(19-12-15-8-5-9-16(18)10-15)17(21)20-11-14-6-3-2-4-7-14/h2-10,13,19H,11-12H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5813 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -4.12735	SlogP: 3.6673	Reactive groups: 0

Topological Properties
Globularity: 0.0420996	Sterimol/B1: 2.24687	Sterimol/B2: 2.56363	Sterimol/B3: 4.22782
Sterimol/B4: 6.00136	Sterimol/L: 18.5149

Surface and Volume Properties
Accessible surface: 589.409	Positive charged surface: 319.615	Negative charged surface: 269.795	Volume: 301
Hydrophobic surface: 506.41	Hydrophilic surface: 82.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01373763
ENAMINE-ZINC03326737