MMsINC Database Search


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MMsINC code: MMs01062056

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NCCC)c1cc2nc(c(nc2cc1)-c1cc(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C26H25N3O/c1-4-13-27-26(30)21-11-12-22-23(16-21)29-25(20-10-6-8-18(3)15-20)24(28-22)19-9-5-7-17(2)14-19/h5-12,14-16H,4,13H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.565 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.09739	SlogP: 5.72044	Reactive groups: 0

Topological Properties
Globularity: 0.0290945	Sterimol/B1: 3.83808	Sterimol/B2: 3.89095	Sterimol/B3: 6.20702
Sterimol/B4: 6.30619	Sterimol/L: 20.4159

Surface and Volume Properties
Accessible surface: 704.036	Positive charged surface: 447.652	Negative charged surface: 252.458	Volume: 401
Hydrophobic surface: 597.569	Hydrophilic surface: 106.467

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.