MMsINC Database Search


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MMsINC code: MMs00101165

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NC(C)c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-15(2)18-12-9-13-19(14-18)21(4,5)23-20(24)22-16(3)17-10-7-6-8-11-17/h6-14,16H,1H2,2-5H3,(H2,22,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0955 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.54885	SlogP: 5.4222	Reactive groups: 1

Topological Properties
Globularity: 0.0946445	Sterimol/B1: 2.00701	Sterimol/B2: 3.99184	Sterimol/B3: 5.64477
Sterimol/B4: 6.73738	Sterimol/L: 16.2285

Surface and Volume Properties
Accessible surface: 630.394	Positive charged surface: 385.44	Negative charged surface: 244.953	Volume: 347.125
Hydrophobic surface: 514.442	Hydrophilic surface: 115.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.