MMsINC Database Search


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MMsINC code: MMs02242522

Type: Neutral
Formula: C₂₆H₃₁NO₂

SMILES:

O(CCN(C(C)C)CC(O)c1ccccc1)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C26H31NO2/c1-21(2)27(20-25(28)23-13-7-4-8-14-23)17-18-29-26-16-10-9-15-24(26)19-22-11-5-3-6-12-22/h3-16,21,25,28H,17-20H2,1-2H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.276 kcal/mol

Physical Properties
Molecular Weight: 389.539 g/mol	logS: -5.35586	SlogP: 5.19567	Reactive groups: 0

Topological Properties
Globularity: 0.124983	Sterimol/B1: 2.23364	Sterimol/B2: 3.04843	Sterimol/B3: 5.40741
Sterimol/B4: 9.86743	Sterimol/L: 16.9518

Surface and Volume Properties
Accessible surface: 690.505	Positive charged surface: 419.922	Negative charged surface: 270.583	Volume: 417.25
Hydrophobic surface: 632.129	Hydrophilic surface: 58.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02242523
NCID-ZINC01586352