MMsINC Database Search


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MMsINC code: MMs00701771

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C27H26N2O2/c1-4-19-10-8-9-18(3)26(19)29-27(30)23-17-25(28-24-12-7-6-11-22(23)24)20-13-15-21(16-14-20)31-5-2/h6-17H,4-5H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.103 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.55234	SlogP: 6.42359	Reactive groups: 0

Topological Properties
Globularity: 0.0662266	Sterimol/B1: 2.09553	Sterimol/B2: 3.32093	Sterimol/B3: 6.82401
Sterimol/B4: 10.8758	Sterimol/L: 17.9073

Surface and Volume Properties
Accessible surface: 712.602	Positive charged surface: 416.927	Negative charged surface: 285.294	Volume: 416.875
Hydrophobic surface: 626.893	Hydrophilic surface: 85.709

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.