MMsINC Database Search


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MMsINC code: MMs00536320

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(Nc1cc(ccc1)CC)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C21H26N2O2/c1-3-5-6-10-20(24)22-18-13-11-17(12-14-18)21(25)23-19-9-7-8-16(4-2)15-19/h7-9,11-15H,3-6,10H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9767 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -6.30089	SlogP: 5.02007	Reactive groups: 0

Topological Properties
Globularity: 0.0112951	Sterimol/B1: 2.75235	Sterimol/B2: 2.93773	Sterimol/B3: 3.57708
Sterimol/B4: 7.08724	Sterimol/L: 21.4488

Surface and Volume Properties
Accessible surface: 678.241	Positive charged surface: 446.659	Negative charged surface: 231.582	Volume: 352.75
Hydrophobic surface: 551.834	Hydrophilic surface: 126.407

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.