MMsINC Database Search


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MMsINC code: MMs02984324

Type: Neutral
Formula: C₂₁H₃₁ClN₂O₂

SMILES:

ClCC(=O)N(C(C(=O)NC1CCCCCC1)c1ccc(cc1)C)CCC

InChI:

InChI=1/C21H31ClN2O2/c1-3-14-24(19(25)15-22)20(17-12-10-16(2)11-13-17)21(26)23-18-8-6-4-5-7-9-18/h10-13,18,20H,3-9,14-15H2,1-2H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.269 kcal/mol

Physical Properties
Molecular Weight: 378.944 g/mol	logS: -5.35213	SlogP: 4.44802	Reactive groups: 1

Topological Properties
Globularity: 0.173975	Sterimol/B1: 2.39097	Sterimol/B2: 2.56365	Sterimol/B3: 6.85429
Sterimol/B4: 9.76431	Sterimol/L: 15.1243

Surface and Volume Properties
Accessible surface: 650.729	Positive charged surface: 412.657	Negative charged surface: 238.072	Volume: 382.5
Hydrophobic surface: 508.977	Hydrophilic surface: 141.752

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.