MMsINC Database Search


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MMsINC code: MMs01146244

Type: Neutral
Formula: C₂₅H₃₈N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CC(C)C)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C25H38N4O2/c1-7-21-10-12-22(13-11-21)26-25(31)29(16-20(4)5)18-24(30)28(15-19(2)3)17-23-9-8-14-27(23)6/h8-14,19-20H,7,15-18H2,1-6H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2841 kcal/mol

Physical Properties
Molecular Weight: 426.605 g/mol	logS: -4.09747	SlogP: 5.38777	Reactive groups: 0

Topological Properties
Globularity: 0.18263	Sterimol/B1: 3.89493	Sterimol/B2: 5.27288	Sterimol/B3: 5.38097
Sterimol/B4: 8.52622	Sterimol/L: 19.5419

Surface and Volume Properties
Accessible surface: 762.814	Positive charged surface: 523.922	Negative charged surface: 238.892	Volume: 451.625
Hydrophobic surface: 610.966	Hydrophilic surface: 151.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.