MMsINC Database Search


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MMsINC code: MMs02916338

Type: Neutral
Formula: C₂₆H₃₂N₂O₂

SMILES:

O(C(C)C)CCCNC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H32N2O2/c1-17(2)20-8-10-21(11-9-20)25-16-23(22-15-19(5)7-12-24(22)28-25)26(29)27-13-6-14-30-18(3)4/h7-12,15-18H,6,13-14H2,1-5H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1406 kcal/mol

Physical Properties
Molecular Weight: 404.554 g/mol	logS: -7.49184	SlogP: 5.87852	Reactive groups: 0

Topological Properties
Globularity: 0.0301118	Sterimol/B1: 2.23596	Sterimol/B2: 3.56356	Sterimol/B3: 3.67841
Sterimol/B4: 14.2466	Sterimol/L: 18.3476

Surface and Volume Properties
Accessible surface: 784.071	Positive charged surface: 511.543	Negative charged surface: 261.626	Volume: 428.125
Hydrophobic surface: 641.665	Hydrophilic surface: 142.406

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

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Ions/Tautomers related molecules: no related molecules available.