MMsINC Database Search


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MMsINC code: MMs00535063

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O=C(N(CC)c1ccccc1)c1ccc(NC(=O)C(CCCC)CC)cc1

InChI:

InChI=1/C23H30N2O2/c1-4-7-11-18(5-2)22(26)24-20-16-14-19(15-17-20)23(27)25(6-3)21-12-9-8-10-13-21/h8-10,12-18H,4-7,11H2,1-3H3,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=239.021 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -6.24996	SlogP: 5.5082	Reactive groups: 0

Topological Properties
Globularity: 0.0189487	Sterimol/B1: 2.28056	Sterimol/B2: 2.54705	Sterimol/B3: 3.48121
Sterimol/B4: 9.01677	Sterimol/L: 19.1572

Surface and Volume Properties
Accessible surface: 679.441	Positive charged surface: 445.459	Negative charged surface: 233.982	Volume: 382.875
Hydrophobic surface: 565.9	Hydrophilic surface: 113.541

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.