MMsINC Database Search


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MMsINC code: MMs01170502

Type: Neutral
Formula: C₂₅H₃₈N₄O₂

SMILES:

O=C(N(CCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)C)c1ccc(cc1)CCCCC

InChI:

InChI=1/C25H38N4O2/c1-7-9-10-11-19-12-14-20(15-13-19)24(31)29(16-8-2)18-23(30)26-22-17-21(25(3,4)5)27-28(22)6/h12-15,17H,7-11,16,18H2,1-6H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.021 kcal/mol

Physical Properties
Molecular Weight: 426.605 g/mol	logS: -6.04524	SlogP: 5.30037	Reactive groups: 0

Topological Properties
Globularity: 0.124655	Sterimol/B1: 3.5811	Sterimol/B2: 4.3503	Sterimol/B3: 5.23347
Sterimol/B4: 11.7818	Sterimol/L: 18.7234

Surface and Volume Properties
Accessible surface: 805.992	Positive charged surface: 582.318	Negative charged surface: 223.674	Volume: 454.375
Hydrophobic surface: 645.526	Hydrophilic surface: 160.466

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: 0

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Ions/Tautomers related molecules: no related molecules available.