MMsINC Database Search


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MMsINC code: MMs01207019

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

o1nc(nc1CCN(C(=O)c1ccc(cc1)C)CCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H25N3O2/c1-20-12-14-23(15-13-20)26(30)29(18-16-21-8-4-2-5-9-21)19-17-24-27-25(28-31-24)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.292 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -7.35653	SlogP: 4.97256	Reactive groups: 0

Topological Properties
Globularity: 0.0284319	Sterimol/B1: 2.46645	Sterimol/B2: 2.56708	Sterimol/B3: 3.96631
Sterimol/B4: 10.1105	Sterimol/L: 20.1493

Surface and Volume Properties
Accessible surface: 713.399	Positive charged surface: 394.639	Negative charged surface: 318.759	Volume: 413.125
Hydrophobic surface: 644.285	Hydrophilic surface: 69.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.