MMsINC Database Search


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MMsINC code: MMs00906581

Type: Neutral
Formula: C₂₃H₃₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C1N(C2CCCCC2)C(=O)CN(C1=O)C1CCCCCC1

InChI:

InChI=1/C23H31ClN2O2/c24-18-14-12-17(13-15-18)22-23(28)25(19-8-4-1-2-5-9-19)16-21(27)26(22)20-10-6-3-7-11-20/h12-15,19-20,22H,1-11,16H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.925 kcal/mol

Physical Properties
Molecular Weight: 402.966 g/mol	logS: -5.83223	SlogP: 5.2029	Reactive groups: 0

Topological Properties
Globularity: 0.10395	Sterimol/B1: 2.52265	Sterimol/B2: 5.24502	Sterimol/B3: 5.34801
Sterimol/B4: 7.85002	Sterimol/L: 16.177

Surface and Volume Properties
Accessible surface: 648.393	Positive charged surface: 431.582	Negative charged surface: 216.811	Volume: 392.875
Hydrophobic surface: 608.856	Hydrophilic surface: 39.537

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.