MMsINC Database Search


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MMsINC code: MMs01809237

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc(N2CCCc3c2cccc3)c2c(n1)cccc2

InChI:

InChI=1/C26H25N3O/c1-18(2)30-21-15-13-20(14-16-21)25-27-23-11-5-4-10-22(23)26(28-25)29-17-7-9-19-8-3-6-12-24(19)29/h3-6,8,10-16,18H,7,9,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.141 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.97305	SlogP: 6.16827	Reactive groups: 0

Topological Properties
Globularity: 0.0964316	Sterimol/B1: 3.75354	Sterimol/B2: 4.37953	Sterimol/B3: 6.13416
Sterimol/B4: 7.52598	Sterimol/L: 17.2188

Surface and Volume Properties
Accessible surface: 696.436	Positive charged surface: 436.622	Negative charged surface: 251.618	Volume: 400.75
Hydrophobic surface: 620.558	Hydrophilic surface: 75.878

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.