MMsINC Database Search


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MMsINC code: MMs03162520

Type: Neutral
Formula: C₂₀H₂₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CC(CC(=O)N1CCCCCC1)C

InChI:

InChI=1/C20H29ClN2O2/c1-16(15-20(25)23-12-4-2-3-5-13-23)14-19(24)22-11-10-17-6-8-18(21)9-7-17/h6-9,16H,2-5,10-15H2,1H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8628 kcal/mol

Physical Properties
Molecular Weight: 364.917 g/mol	logS: -3.8301	SlogP: 3.81757	Reactive groups: 0

Topological Properties
Globularity: 0.0391732	Sterimol/B1: 2.54677	Sterimol/B2: 3.27101	Sterimol/B3: 4.19385
Sterimol/B4: 5.22871	Sterimol/L: 21.7786

Surface and Volume Properties
Accessible surface: 665.063	Positive charged surface: 437.79	Negative charged surface: 227.273	Volume: 365.625
Hydrophobic surface: 586.978	Hydrophilic surface: 78.085

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.