MMsINC Database Search


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MMsINC code: MMs01447756

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)CN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

InChI=1/C16H19ClN2O2/c1-11-5-7-16(8-6-11)14(20)19(15(21)18-16)10-12-3-2-4-13(17)9-12/h2-4,9,11H,5-8,10H2,1H3,(H,18,21)/t11-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8662 kcal/mol

Physical Properties
Molecular Weight: 306.793 g/mol	logS: -4.52304	SlogP: 3.6071	Reactive groups: 0

Topological Properties
Globularity: 0.125855	Sterimol/B1: 3.64121	Sterimol/B2: 3.97617	Sterimol/B3: 4.05338
Sterimol/B4: 6.65835	Sterimol/L: 13.8093

Surface and Volume Properties
Accessible surface: 519.349	Positive charged surface: 307.514	Negative charged surface: 211.834	Volume: 283.75
Hydrophobic surface: 417.241	Hydrophilic surface: 102.108

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.