MMsINC Database Search


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MMsINC code: MMs00805800

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)N1CCCCC1C

InChI:

InChI=1/C16H21ClN2O2/c1-12-4-2-3-9-19(12)16(21)11-18-15(20)10-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11H2,1H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0304 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.47471	SlogP: 2.39967	Reactive groups: 0

Topological Properties
Globularity: 0.0509944	Sterimol/B1: 2.01545	Sterimol/B2: 3.58476	Sterimol/B3: 3.69599
Sterimol/B4: 6.82362	Sterimol/L: 17.9223

Surface and Volume Properties
Accessible surface: 563.142	Positive charged surface: 362.795	Negative charged surface: 200.348	Volume: 293
Hydrophobic surface: 481.53	Hydrophilic surface: 81.612

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.