MMsINC Database Search


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MMsINC code: MMs00514252

Type: Neutral
Formula: C₂₆H₂₈N₂O

SMILES:

O=C(N1CCN(CC1)c1cc(C)c(cc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H28N2O/c1-20-13-14-24(19-21(20)2)27-15-17-28(18-16-27)26(29)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,25H,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.388 kcal/mol

Physical Properties
Molecular Weight: 384.523 g/mol	logS: -5.94738	SlogP: 4.78414	Reactive groups: 0

Topological Properties
Globularity: 0.10821	Sterimol/B1: 3.58793	Sterimol/B2: 4.89728	Sterimol/B3: 5.0726
Sterimol/B4: 5.57639	Sterimol/L: 18.9459

Surface and Volume Properties
Accessible surface: 667.533	Positive charged surface: 425.307	Negative charged surface: 242.227	Volume: 402.875
Hydrophobic surface: 639.562	Hydrophilic surface: 27.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.