MMsINC Database Search


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MMsINC code: MMs00896867

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC(=O)N(C1)CCCC

InChI:

InChI=1/C17H23ClN2O2/c1-2-3-10-20-12-14(11-16(20)21)17(22)19-9-8-13-4-6-15(18)7-5-13/h4-7,14H,2-3,8-12H2,1H3,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6688 kcal/mol

Physical Properties
Molecular Weight: 322.836 g/mol	logS: -3.22479	SlogP: 2.64727	Reactive groups: 0

Topological Properties
Globularity: 0.0332593	Sterimol/B1: 2.78296	Sterimol/B2: 2.84591	Sterimol/B3: 3.88368
Sterimol/B4: 5.50208	Sterimol/L: 21.5528

Surface and Volume Properties
Accessible surface: 624.778	Positive charged surface: 390.454	Negative charged surface: 234.325	Volume: 318.375
Hydrophobic surface: 519.182	Hydrophilic surface: 105.596

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.