MMsINC Database Search


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MMsINC code: MMs01544374

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)C2(NC1=O)CCC(CC2)CC

InChI:

InChI=1/C17H21ClN2O2/c1-2-12-7-9-17(10-8-12)15(21)20(16(22)19-17)11-13-3-5-14(18)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,19,22)/t12-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2577 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -5.03826	SlogP: 3.9972	Reactive groups: 0

Topological Properties
Globularity: 0.102265	Sterimol/B1: 3.49658	Sterimol/B2: 3.85985	Sterimol/B3: 4.02223
Sterimol/B4: 5.92008	Sterimol/L: 16.0801

Surface and Volume Properties
Accessible surface: 544.427	Positive charged surface: 318.994	Negative charged surface: 225.433	Volume: 303.5
Hydrophobic surface: 440.186	Hydrophilic surface: 104.241

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.