MMsINC Database Search


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MMsINC code: MMs00661588

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)NCC(C)C)c1cc(ccc1)CC

InChI:

InChI=1/C21H26N2O3/c1-4-16-7-5-10-19(11-16)26-14-20(24)23-18-9-6-8-17(12-18)21(25)22-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9803 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.29771	SlogP: 3.65227	Reactive groups: 0

Topological Properties
Globularity: 0.0247452	Sterimol/B1: 2.1727	Sterimol/B2: 2.42995	Sterimol/B3: 4.73092
Sterimol/B4: 8.39059	Sterimol/L: 20.5693

Surface and Volume Properties
Accessible surface: 692.065	Positive charged surface: 449.62	Negative charged surface: 242.444	Volume: 364
Hydrophobic surface: 536.064	Hydrophilic surface: 156.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.